N-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide

C20H21N3O2S — CID 9490337

IUPACN-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
SMILESCOc1cn(-c2ccccc2)nc1C(=O)NCCSCc1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-25-18-14-23(17-10-6-3-7-11-17)22-19(18)20(24)21-12-13-26-15-16-8-4-2-5-9-16/h2-11,14H,12-13,15H2,1H3,(H,21,24)
InChIKeyZCSWTXZGLQLXGX-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.54
Rot. Bonds8

About N-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide

N-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide (PubChem CID 9490337) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
PubChem CID9490337
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
SMILESCOc1cn(-c2ccccc2)nc1C(=O)NCCSCc1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-25-18-14-23(17-10-6-3-7-11-17)22-19(18)20(24)21-12-13-26-15-16-8-4-2-5-9-16/h2-11,14H,12-13,15H2,1H3,(H,21,24)
InChIKeyZCSWTXZGLQLXGX-UHFFFAOYSA-N
XLogP3.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-1-phenyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrazole-3-carboxamide
CID 24502018
5-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119234819
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 27847993
methyl 7-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]heptanoate
CID 36624024
N-(2-benzylsulfanylethyl)-2-methoxybenzamide
CID 5225725
4-methoxy-1-phenyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]pyrazole-3-carboxamide
CID 33157859
4-methoxy-N-[2-(methylamino)propyl]-1-phenylpyrazole-3-carboxamide;hydrochloride
CID 120832216
4-methoxy-1-phenyl-N-[4-(propylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 55892920
4-methoxy-N-[3-oxo-3-(pyridin-2-ylamino)propyl]-1-phenylpyrazole-3-carboxamide
CID 47034464
N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
CID 9470342
N-(3,4-dimethylphenyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 7992464
4-methoxy-N-[(2S)-5-methylhexan-2-yl]-1-phenylpyrazole-3-carboxamide
CID 51862939

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide (CID 9490337) is N-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide is COc1cn(-c2ccccc2)nc1C(=O)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide?
The InChIKey is ZCSWTXZGLQLXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-25-18-14-23(17-10-6-3-7-11-17)22-19(18)20(24)21-12-13-26-15-16-8-4-2-5-9-16/h2-11,14H,12-13,15H2,1H3,(H,21,24).
What are the key properties of N-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide?
N-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 9490337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).