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CAS 1001500-04-4 (2E)-3-(dimethylamino)-1-(1,3-dimethyl-1H-pyrazol-4-yl)prop-2-en-1-one molecular structure lightbox
CAS RN: 1001500-04-4

(2E)-3-(dimethylamino)-1-(1,3-dimethyl-1H-pyrazol-4-yl)prop-2-en-1-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260211 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1001500-04-4
  • Purity/Analytical Methods: >99.0%
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1001500-04-4 / (E)-3-(dimethylamino)-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one

3-(Dimethylamino)-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one | AKOS017404928

Standard CAS: 1001500-04-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1001500-04-4
Multi CAS
Yes
Molecular Formula
C10H15N3O
Molecular Weight
193.250000
Exact Mass
193.121512
SMILES
CC1=NN(C=C1C(=O)/C=C/N(C)C)C
InChI
InChI=1S/C10H15N3O/c1-8-9(7-13(4)11-8)10(14)5-6-12(2)3/h5-7H,1-4H3/b6-5+
InChIKey
PDSCURTZQORVTP-AATRIKPKSA-N
Synonyms
3-(Dimethylamino)-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one AKOS017404928

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
55.1
TPSA
38.13

LogP / Solubility

WLOGP
0.99
MLOGP
0.87
XLogP3
0.7
Consensus LogP
0.85
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately 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)
-3.2

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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