3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide

C14H17N3OS — CID 13170727

IUPAC3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)NCCS
InChIInChI=1S/C14H17N3OS/c1-10-13(14(18)15-8-9-19)11(2)17(16-10)12-6-4-3-5-7-12/h3-7,19H,8-9H2,1-2H3,(H,15,18)
InChIKeyOIMWIFBVUDRKSL-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.15
Rot. Bonds4

About 3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide

3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide (PubChem CID 13170727) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide
PubChem CID13170727
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)NCCS
InChIInChI=1S/C14H17N3OS/c1-10-13(14(18)15-8-9-19)11(2)17(16-10)12-6-4-3-5-7-12/h3-7,19H,8-9H2,1-2H3,(H,15,18)
InChIKeyOIMWIFBVUDRKSL-UHFFFAOYSA-N
XLogP2.15
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119382148
N-(3-aminobutyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119494999
N-(2-ethoxyethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 75461604
3,5-dimethyl-N-(4-methylpentyl)-1-phenylpyrazole-4-carboxamide
CID 33076349
N-[3-(2-methoxyethoxy)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 134029697
3,5-dimethyl-1-phenyl-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide
CID 119444997
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 112792818
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477748
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477685
N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 31588579
3,5-dimethyl-1-phenyl-N-(2-quinolin-8-ylethyl)pyrazole-4-carboxamide
CID 36645347
1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119502383

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide (CID 13170727) is 3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)NCCS.
What is the InChIKey of 3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide?
The InChIKey is OIMWIFBVUDRKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10-13(14(18)15-8-9-19)11(2)17(16-10)12-6-4-3-5-7-12/h3-7,19H,8-9H2,1-2H3,(H,15,18).
What are the key properties of 3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide?
3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide has a molecular weight of 275.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 13170727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).