CAS RN: 1029108-69-7
5-(3-thienyl)-1H-Pyrazole-3-Carbocylic acid
- Product code: SSC-004250
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 | Shenzhen | Inquiry |
1029108-69-7 / 3-thiophen-3-yl-1H-pyrazole-5-carboxylic acid
3-(thiophen-3-yl)-1H-pyrazole-5-carboxylic acid | 3-(3-thienyl)-1H-pyrazole-5-carboxylic acid | 5-(thiophen-3-yl)-1H-pyrazole-3-carboxylic acid
Basic Information
CAS
1029108-69-7
Multi CAS
No
Molecular Formula
C8H6N2O2S
Molecular Weight
194.210000
Exact Mass
194.014999
SMILES
C1=CSC=C1C2=NNC(=C2)C(=O)O
InChI
InChI=1S/C8H6N2O2S/c11-8(12)7-3-6(9-10-7)5-1-2-13-4-5/h1-4H,(H,9,10)(H,11,12)
InChIKey
QUKDMAFMSJBIPR-UHFFFAOYSA-N
Synonyms
3-(thiophen-3-yl)-1H-pyrazole-5-carboxylic acid
3-(3-thienyl)-1H-pyrazole-5-carboxylic acid
5-(thiophen-3-yl)-1H-pyrazole-3-carboxylic acid
MFCD04323087
3-thiophen-3-yl-1H-pyrazole-5-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
48.86
TPSA
65.98
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
1.4
Consensus LogP
1.62
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
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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