1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide

C20H21N3OS — CID 9470407

IUPAC1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide
SMILESO=C(NCCSCc1ccccc1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C20H21N3OS/c24-20(21-11-12-25-16-18-9-5-2-6-10-18)19-13-22-23(15-19)14-17-7-3-1-4-8-17/h1-10,13,15H,11-12,14,16H2,(H,21,24)
InChIKeyPGSLFKZUGWQBOU-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.59
Rot. Bonds8

About 1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide

1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide (PubChem CID 9470407) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide
PubChem CID9470407
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide
SMILESO=C(NCCSCc1ccccc1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C20H21N3OS/c24-20(21-11-12-25-16-18-9-5-2-6-10-18)19-13-22-23(15-19)14-17-7-3-1-4-8-17/h1-10,13,15H,11-12,14,16H2,(H,21,24)
InChIKeyPGSLFKZUGWQBOU-UHFFFAOYSA-N
XLogP3.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]pyrazole-4-carboxamide
CID 9365827
1-benzyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119501619
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405
1-benzylpyrazole-4-carbohydrazide
CID 83386286
2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
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1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide
CID 100775301
7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid
CID 71943614
1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide
CID 74242868
1-benzyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrazole-4-carboxamide
CID 18157170
1-benzyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 27554728
1-benzyl-N-(2-hydroxy-3-phenylpropyl)pyrazole-4-carboxamide
CID 111102491
1-benzyl-N-(2-pyrrolidin-1-ylsulfonylethyl)pyrazole-4-carboxamide
CID 74230410

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide (CID 9470407) is 1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide is O=C(NCCSCc1ccccc1)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide?
The InChIKey is PGSLFKZUGWQBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c24-20(21-11-12-25-16-18-9-5-2-6-10-18)19-13-22-23(15-19)14-17-7-3-1-4-8-17/h1-10,13,15H,11-12,14,16H2,(H,21,24).
What are the key properties of 1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide?
1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide has a molecular weight of 351.48 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 9470407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).