CAS RN: 1006446-33-8
3-Cyclopropyl-1-ethyl-1H-pyrazole-4-carboxylicacid
- Product code: SSC-001284
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1006446-33-8 / 3-cyclopropyl-1-ethylpyrazole-4-carboxylic acid
3-cyclopropyl-1-ethyl-1H-pyrazole-4-carboxylic acid | MFCD04970942 | 3-cyclopropyl-1-ethylpyrazole-4-carboxylic acid
Basic Information
CAS
1006446-33-8
Multi CAS
No
Molecular Formula
C9H12N2O2
Molecular Weight
180.200000
Exact Mass
180.089878
SMILES
CCN1C=C(C(=N1)C2CC2)C(=O)O
InChI
InChI=1S/C9H12N2O2/c1-2-11-5-7(9(12)13)8(10-11)6-3-4-6/h5-6H,2-4H2,1H3,(H,12,13)
InChIKey
IKMAFDSYDTXWHQ-UHFFFAOYSA-N
Synonyms
3-cyclopropyl-1-ethyl-1H-pyrazole-4-carboxylic acid
MFCD04970942
3-cyclopropyl-1-ethylpyrazole-4-carboxylic acid
3-Cyclopropyl-1-ethyl-1H-pyrazole-4-carboxylicacid
3-Cyclopropyl-1-ethyl-pyrazole-4-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.84
TPSA
55.12
LogP / Solubility
WLOGP
1.48
MLOGP
1.3
XLogP3
0.6
Consensus LogP
1.13
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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