1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide

C21H24ClN5OS — CID 143891024

IUPAC1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide
SMILESCCCC(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1cncc(SNC)c1
InChIInChI=1S/C21H24ClN5OS/c1-4-5-20(15-10-18(29-23-3)12-24-11-15)26-21(28)19-13-25-27(14(19)2)17-8-6-16(22)7-9-17/h6-13,20,23H,4-5H2,1-3H3,(H,26,28)
InChIKeyHIPIRZYHRCPVOQ-UHFFFAOYSA-N
MW429.98 g/mol
LogP4.73
Rot. Bonds8

About 1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide

1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide (PubChem CID 143891024) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide
PubChem CID143891024
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide
SMILESCCCC(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1cncc(SNC)c1
InChIInChI=1S/C21H24ClN5OS/c1-4-5-20(15-10-18(29-23-3)12-24-11-15)26-21(28)19-13-25-27(14(19)2)17-8-6-16(22)7-9-17/h6-13,20,23H,4-5H2,1-3H3,(H,26,28)
InChIKeyHIPIRZYHRCPVOQ-UHFFFAOYSA-N
XLogP4.73
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide
CID 143890992
methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate
CID 143890983
ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate
CID 143890982
1-(4-chlorophenyl)-N-[1-[5-(dimethylsulfamoyl)-3-pyridinyl]butyl]-5-methylpyrazole-4-carboxamide;1-(4-chlorophenyl)-5-methyl-N-[1-[6-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-methyl-N-(1-pyridin-3-ylbutyl)pyrazole-4-carboxamide
CID 159806647
N-[1-(5-bromo-3-pyridinyl)butyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278424
1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide
CID 58443410
1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl chloride
CID 2776128
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 34464052
5-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butyl]pyridine-3-sulfonic acid
CID 59278267
2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone
CID 89182938
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid
CID 119223906
1-(4-chlorophenyl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methylpyrazole-4-carboxamide
CID 2738780

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide (CID 143891024) is 1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide is CCCC(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1cncc(SNC)c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide?
The InChIKey is HIPIRZYHRCPVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-4-5-20(15-10-18(29-23-3)12-24-11-15)26-21(28)19-13-25-27(14(19)2)17-8-6-16(22)7-9-17/h6-13,20,23H,4-5H2,1-3H3,(H,26,28).
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide has a molecular weight of 429.98 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide is sourced from PubChem (CID 143891024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).