1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide

C26H25N3OS — CID 18228084

IUPAC1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide
SMILESCc1ccc(SCCNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C26H25N3OS/c1-20-12-14-23(15-13-20)31-17-16-27-26(30)24-19-29(18-21-8-4-2-5-9-21)28-25(24)22-10-6-3-7-11-22/h2-15,19H,16-18H2,1H3,(H,27,30)
InChIKeyYNJPCLNUBSUQGY-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.43
Rot. Bonds8

About 1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide

1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide (PubChem CID 18228084) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide
PubChem CID18228084
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC Name1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide
SMILESCc1ccc(SCCNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C26H25N3OS/c1-20-12-14-23(15-13-20)31-17-16-27-26(30)24-19-29(18-21-8-4-2-5-9-21)28-25(24)22-10-6-3-7-11-22/h2-15,19H,16-18H2,1H3,(H,27,30)
InChIKeyYNJPCLNUBSUQGY-UHFFFAOYSA-N
XLogP5.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.43
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-[3-(methylamino)propyl]-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 119429455
1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 51180334
1-benzyl-N-(2-hydroxypropyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 78803173
1-benzyl-N-[2-(ethylamino)-2-oxoethyl]-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 9224501
1-benzyl-3-(4-chlorophenyl)-N-ethylpyrazole-4-carboxamide
CID 56827699
N-(3-amino-2-methylpropyl)-1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxamide;hydrochloride
CID 119995333
propan-2-yl 2-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]acetate
CID 56550784
N-(4-acetamidophenyl)-1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 18204910
1-benzyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenylpyrazole-4-carboxamide
CID 9301580
1-benzyl-3-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrazole-4-carboxamide
CID 51188630
1-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 120944204
ethyl N-[2-[[1-benzyl-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 56557916

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide (CID 18228084) is 1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide is Cc1ccc(SCCNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide?
The InChIKey is YNJPCLNUBSUQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3OS/c1-20-12-14-23(15-13-20)31-17-16-27-26(30)24-19-29(18-21-8-4-2-5-9-21)28-25(24)22-10-6-3-7-11-22/h2-15,19H,16-18H2,1H3,(H,27,30).
What are the key properties of 1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide?
1-benzyl-N-[2-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 5.43, 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-(4-methylphenyl)sulfanylethyl]-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 18228084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).