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CAS 114874-28-1 1H-Pyrazole,3-isothiocyanato-1-methyl-(9CI) molecular structure lightbox
CAS RN: 114874-28-1

1H-Pyrazole,3-isothiocyanato-1-methyl-(9CI)

  • Product code: SSC-014600
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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: 1g
  • 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 114874-28-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

114874-28-1 / 3-isothiocyanato-1-methylpyrazole

3-isothiocyanato-1-methyl-1H-pyrazole | 3-isothiocyanato-1-methylpyrazole | 1H-Pyrazole,3-isothiocyanato-1-methyl-(9CI)

Standard CAS: 114874-28-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114874-28-1
Multi CAS
No
Molecular Formula
C5H5N3S
Molecular Weight
139.180000
Exact Mass
139.020418
SMILES
CN1C=CC(=N1)N=C=S
InChI
InChI=1S/C5H5N3S/c1-8-3-2-5(7-8)6-4-9/h2-3H,1H3
InChIKey
FAHDFYMNSZOLPZ-UHFFFAOYSA-N
Synonyms
3-isothiocyanato-1-methyl-1H-pyrazole 3-isothiocyanato-1-methylpyrazole 1H-Pyrazole,3-isothiocyanato-1-methyl-(9CI) MFCD03945353 1-methylpyrazol-3-isothiocyanate

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
37.89
TPSA
30.18

LogP / Solubility

WLOGP
1.15
MLOGP
1.01
XLogP3
2
Consensus LogP
1.39
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
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)
-2.75

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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