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CAS 1006486-14-1 (2E)-3-(dimethylamino)-1-(1-methyl-1H-pyrazol-3-yl)prop-2-en-1-one molecular structure lightbox
CAS RN: 1006486-14-1

(2E)-3-(dimethylamino)-1-(1-methyl-1H-pyrazol-3-yl)prop-2-en-1-one

  • Product code: SSC-001315
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1006486-14-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1006486-14-1 / (E)-3-(dimethylamino)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one

(2E)-3-(dimethylamino)-1-(1-methyl-1H-pyrazol-3-yl)prop-2-en-1-one | MFCD08696394 | (E)-3-(dimethylamino)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one

Standard CAS: 1006486-14-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1006486-14-1
Multi CAS
Yes
Molecular Formula
C9H13N3O
Molecular Weight
179.220000
Exact Mass
179.105862
SMILES
CN1C=CC(=N1)C(=O)/C=C/N(C)C
InChI
InChI=1S/C9H13N3O/c1-11(2)6-5-9(13)8-4-7-12(3)10-8/h4-7H,1-3H3/b6-5+
InChIKey
YCDSXHCGHXKDJR-AATRIKPKSA-N
Synonyms
(2E)-3-(dimethylamino)-1-(1-methyl-1H-pyrazol-3-yl)prop-2-en-1-one MFCD08696394 (E)-3-(dimethylamino)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (2E)-3-(dimethylamino)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (E)-3-(Dimethylamino)-1-(1-methyl-1h-pyrazol-3-yl)prop-2-en-1-one

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
50.37
TPSA
38.13

LogP / Solubility

WLOGP
0.68
MLOGP
0.59
XLogP3
0.6
Consensus LogP
0.62
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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