4-(3,4-dimethylpyrazol-1-yl)benzenethiol

C11H12N2S — CID 143152522

IUPAC4-(3,4-dimethylpyrazol-1-yl)benzenethiol
SMILESCc1cn(-c2ccc(S)cc2)nc1C
InChIInChI=1S/C11H12N2S/c1-8-7-13(12-9(8)2)10-3-5-11(14)6-4-10/h3-7,14H,1-2H3
InChIKeyKFGNCAZQXNPTLS-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.78
Rot. Bonds1

About 4-(3,4-dimethylpyrazol-1-yl)benzenethiol

4-(3,4-dimethylpyrazol-1-yl)benzenethiol (PubChem CID 143152522) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 4-(3,4-dimethylpyrazol-1-yl)benzenethiol.

Molecular Properties

Compound Name4-(3,4-dimethylpyrazol-1-yl)benzenethiol
PubChem CID143152522
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name4-(3,4-dimethylpyrazol-1-yl)benzenethiol
SMILESCc1cn(-c2ccc(S)cc2)nc1C
InChIInChI=1S/C11H12N2S/c1-8-7-13(12-9(8)2)10-3-5-11(14)6-4-10/h3-7,14H,1-2H3
InChIKeyKFGNCAZQXNPTLS-UHFFFAOYSA-N
XLogP2.78
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-3-propyl-pyrazole
CID 57320331
1-Phenylpyrazole
CID 70769
1-Methyl-3-phenyl-1H-pyrazole
CID 137946
1-[2-(1H-pyrazol-1-yl)phenyl]methanamine
CID 7015036
methyl((1-phenyl-1H-pyrazol-4-yl)methyl)amine
CID 7131170
3-methyl-1-phenyl-1H-pyrazole
CID 70783
5-methyl-N,1-diphenyl-1H-pyrazole-4-carbothioamide
CID 867739
1-p-Tolyl-1H-pyrazole
CID 809797
4-Pyrazol-1-YL-benzylamine
CID 2776483
2-(1-phenyl-1H-pyrazol-4-yl)ethan-1-amine
CID 6484139
4-(3-methyl-1H-pyrazol-1-yl)aniline
CID 350327
(3-(1H-Pyrazol-1-yl)phenyl)methanamine
CID 730097

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpyrazol-1-yl)benzenethiol?
The IUPAC name of 4-(3,4-dimethylpyrazol-1-yl)benzenethiol (CID 143152522) is 4-(3,4-dimethylpyrazol-1-yl)benzenethiol.
What is the SMILES notation for 4-(3,4-dimethylpyrazol-1-yl)benzenethiol?
The canonical SMILES for 4-(3,4-dimethylpyrazol-1-yl)benzenethiol is Cc1cn(-c2ccc(S)cc2)nc1C.
What is the InChIKey of 4-(3,4-dimethylpyrazol-1-yl)benzenethiol?
The InChIKey is KFGNCAZQXNPTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-8-7-13(12-9(8)2)10-3-5-11(14)6-4-10/h3-7,14H,1-2H3.
What are the key properties of 4-(3,4-dimethylpyrazol-1-yl)benzenethiol?
4-(3,4-dimethylpyrazol-1-yl)benzenethiol has a molecular weight of 204.30 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpyrazol-1-yl)benzenethiol is sourced from PubChem (CID 143152522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).