1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide

C15H18ClN3OS — CID 146087634

IUPAC1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide
SMILESCC(C)SCCNC(=O)c1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H18ClN3OS/c1-11(2)21-10-8-17-15(20)14-7-9-19(18-14)13-5-3-12(16)4-6-13/h3-7,9,11H,8,10H2,1-2H3,(H,17,20)
InChIKeyQVQZFLDNILQPNJ-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.40
Rot. Bonds6

About 1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide

1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide (PubChem CID 146087634) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide
PubChem CID146087634
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide
SMILESCC(C)SCCNC(=O)c1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H18ClN3OS/c1-11(2)21-10-8-17-15(20)14-7-9-19(18-14)13-5-3-12(16)4-6-13/h3-7,9,11H,8,10H2,1-2H3,(H,17,20)
InChIKeyQVQZFLDNILQPNJ-UHFFFAOYSA-N
XLogP3.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.40
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-(4-aminophenyl)-N-(3-methylbutyl)pyrazole-3-carboxamide
CID 43475362
1-phenyl-N-(2-phenylsulfanylethyl)pyrazole-3-carboxamide
CID 39943724
1-(4-aminophenyl)-N-(3-methylsulfanylpropyl)pyrazole-3-carboxamide
CID 63981332
N-[2-[di(propan-2-yl)amino]ethyl]-1-phenylpyrazole-3-carboxamide
CID 39954880
N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 43501192
3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166424932
1-(4-aminophenyl)-N-(2-methylbutyl)pyrazole-3-carboxamide
CID 62700733
N-(3-acetamidopropyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 38047231
N-(3-aminopropyl)-1-(4-methoxyphenyl)pyrazole-3-carboxamide;hydrochloride
CID 119407978
N-[2-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 120827751
N-[2-(ethylamino)ethyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119507489
N-(4-hydroxybutyl)-1-phenylpyrazole-3-carboxamide
CID 106843256

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide (CID 146087634) is 1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide is CC(C)SCCNC(=O)c1ccn(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide?
The InChIKey is QVQZFLDNILQPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-11(2)21-10-8-17-15(20)14-7-9-19(18-14)13-5-3-12(16)4-6-13/h3-7,9,11H,8,10H2,1-2H3,(H,17,20).
What are the key properties of 1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide?
1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide has a molecular weight of 323.85 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 146087634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).