5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide

C20H20ClN3OS — CID 4780426

IUPAC5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCCSc1ccccc1
InChIInChI=1S/C20H20ClN3OS/c1-15-18(19(21)24(23-15)16-9-4-2-5-10-16)20(25)22-13-8-14-26-17-11-6-3-7-12-17/h2-7,9-12H,8,13-14H2,1H3,(H,22,25)
InChIKeyPELQKQFZMUSMHE-UHFFFAOYSA-N
MW385.92 g/mol
LogP4.75
Rot. Bonds7

About 5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide

5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide (PubChem CID 4780426) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide
PubChem CID4780426
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCCSc1ccccc1
InChIInChI=1S/C20H20ClN3OS/c1-15-18(19(21)24(23-15)16-9-4-2-5-10-16)20(25)22-13-8-14-26-17-11-6-3-7-12-17/h2-7,9-12H,8,13-14H2,1H3,(H,22,25)
InChIKeyPELQKQFZMUSMHE-UHFFFAOYSA-N
XLogP4.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.75
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

5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 78871175
5-chloro-3-methyl-N-(3-morpholin-4-ylpropyl)-1-phenylpyrazole-4-carboxamide
CID 51155914
5-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide
CID 38769023
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477748
5-chloro-3-methyl-N-[(5-methylpyrimidin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 155964290
1-phenyl-N-(3-phenylsulfanylpropyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46563272
5-chloro-3-methyl-1-phenyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrazole-4-carboxamide
CID 41413162
N-[3-(2-methoxyethoxy)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 134029697
3,5-dimethyl-N-(4-methylpentyl)-1-phenylpyrazole-4-carboxamide
CID 33076349
N-(2-aminoethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119382148
N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55933785
5-chloro-3-methyl-N-[(2S)-6-methylheptan-2-yl]-1-phenylpyrazole-4-carboxamide
CID 2569570

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide (CID 4780426) is 5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCCSc1ccccc1.
What is the InChIKey of 5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide?
The InChIKey is PELQKQFZMUSMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-15-18(19(21)24(23-15)16-9-4-2-5-10-16)20(25)22-13-8-14-26-17-11-6-3-7-12-17/h2-7,9-12H,8,13-14H2,1H3,(H,22,25).
What are the key properties of 5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide?
5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide has a molecular weight of 385.92 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 4780426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).