CAS RN: 2098147-97-6
1-(Cyclopropylmethyl)-4-ethynyl-1H-pyrazole
- Product code: SSC-099726
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2098147-97-6 / 1-(cyclopropylmethyl)-4-ethynylpyrazole
Basic Information
CAS
2098147-97-6
Multi CAS
No
Molecular Formula
C9H10N2
Molecular Weight
146.190000
Exact Mass
146.084398
SMILES
C#CC1=CN(N=C1)CC2CC2
InChI
InChI=1S/C9H10N2/c1-2-8-5-10-11(6-8)7-9-3-4-9/h1,5-6,9H,3-4,7H2
InChIKey
QCOXMNIINWFTSG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.89
TPSA
17.82
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
1.2
Consensus LogP
1.2
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
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)
-2.71
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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![CAS 2098457-92-0 1-(4-Methoxyphenyl)-6-(4-(2-Methyl-6-oxopiperidin-1-yl)phenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxaMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB02681131.gif)