3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide

C22H32ClN5O3S — CID 53142843

IUPAC3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NCCC(C)C)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1
InChIInChI=1S/C22H32ClN5O3S/c1-5-27-15-19(21(29)24-9-8-16(2)3)22(25-27)32(30,31)28-12-10-26(11-13-28)20-14-18(23)7-6-17(20)4/h6-7,14-16H,5,8-13H2,1-4H3,(H,24,29)
InChIKeyLATBADCKLFXXLQ-UHFFFAOYSA-N
MW482.05 g/mol
LogP3.15
Rot. Bonds8

About 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide

3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide (PubChem CID 53142843) has the molecular formula C22H32ClN5O3S and a molecular weight of 482.05 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide
PubChem CID53142843
Molecular FormulaC22H32ClN5O3S
Molecular Weight482.05 g/mol
Exact Mass481.19
IUPAC Name3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NCCC(C)C)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1
InChIInChI=1S/C22H32ClN5O3S/c1-5-27-15-19(21(29)24-9-8-16(2)3)22(25-27)32(30,31)28-12-10-26(11-13-28)20-14-18(23)7-6-17(20)4/h6-7,14-16H,5,8-13H2,1-4H3,(H,24,29)
InChIKeyLATBADCKLFXXLQ-UHFFFAOYSA-N
XLogP3.15
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.05
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide
CID 53336787
1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one
CID 53336781
N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide
CID 95095061
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2-methylpropyl)-1-propylpyrazole-4-carboxamide
CID 53142824
N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide
CID 53336962
[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 53336733
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2-methoxyethyl)-1-propylpyrazole-4-carboxamide
CID 53142803
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(furan-2-ylmethyl)pyrazole-4-carboxamide
CID 53142789
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-[(1R)-1-phenylethyl]pyrazole-4-carboxamide
CID 95186237
[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 53336744
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(4-fluorophenyl)pyrazole-4-carboxamide
CID 53142711
N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide
CID 53336506

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide (CID 53142843) is 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide is CCn1cc(C(=O)NCCC(C)C)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1.
What is the InChIKey of 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide?
The InChIKey is LATBADCKLFXXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN5O3S/c1-5-27-15-19(21(29)24-9-8-16(2)3)22(25-27)32(30,31)28-12-10-26(11-13-28)20-14-18(23)7-6-17(20)4/h6-7,14-16H,5,8-13H2,1-4H3,(H,24,29).
What are the key properties of 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide?
3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide has a molecular weight of 482.05 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide is sourced from PubChem (CID 53142843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).