4-(1H-pyrazol-4-yl)benzenethiol

C9H8N2S — CID 175034762

IUPAC4-(1H-pyrazol-4-yl)benzenethiol
SMILESSc1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C9H8N2S/c12-9-3-1-7(2-4-9)8-5-10-11-6-8/h1-6,12H,(H,10,11)
InChIKeyAVHHACCZRMMJQN-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.37
Rot. Bonds1

About 4-(1H-pyrazol-4-yl)benzenethiol

4-(1H-pyrazol-4-yl)benzenethiol (PubChem CID 175034762) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 4-(1H-pyrazol-4-yl)benzenethiol.

Molecular Properties

Compound Name4-(1H-pyrazol-4-yl)benzenethiol
PubChem CID175034762
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name4-(1H-pyrazol-4-yl)benzenethiol
SMILESSc1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C9H8N2S/c12-9-3-1-7(2-4-9)8-5-10-11-6-8/h1-6,12H,(H,10,11)
InChIKeyAVHHACCZRMMJQN-UHFFFAOYSA-N
XLogP2.37
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(1H-pyrazol-4-yl)benzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1H-pyrazol-4-yl)-1H-pyrazole
CID 2422340
4-(4-fluorophenyl)-1H-pyrazole
CID 15376482
methanamine;4-phenyl-1H-pyrazole
CID 174608925
4-[7-(1H-pyrazol-4-yl)naphthalen-2-yl]-1H-pyrazole
CID 168867710
4-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole
CID 118191758
5-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]pyrimidine
CID 155917002
4-[4-(1-phenylethyl)phenyl]-1H-pyrazole
CID 70840207
4-(4-fluoro-3-methylphenyl)-1H-pyrazole
CID 118018809
ethyl 4-(1H-pyrazol-4-yl)benzoate
CID 121435985
O-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methyl]hydroxylamine
CID 145474090
N-tert-butyl-4-(1H-pyrazol-4-yl)benzamide
CID 110464260
N-ethyl-4-(1H-pyrazol-4-yl)benzamide
CID 110464248

Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazol-4-yl)benzenethiol?
The IUPAC name of 4-(1H-pyrazol-4-yl)benzenethiol (CID 175034762) is 4-(1H-pyrazol-4-yl)benzenethiol.
What is the SMILES notation for 4-(1H-pyrazol-4-yl)benzenethiol?
The canonical SMILES for 4-(1H-pyrazol-4-yl)benzenethiol is Sc1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 4-(1H-pyrazol-4-yl)benzenethiol?
The InChIKey is AVHHACCZRMMJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c12-9-3-1-7(2-4-9)8-5-10-11-6-8/h1-6,12H,(H,10,11).
What are the key properties of 4-(1H-pyrazol-4-yl)benzenethiol?
4-(1H-pyrazol-4-yl)benzenethiol has a molecular weight of 176.24 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-4-yl)benzenethiol is sourced from PubChem (CID 175034762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).