3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide

C23H30ClN5O3S — CID 53336787

IUPAC3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide
SMILESC=CCN(CC=C)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C23H30ClN5O3S/c1-5-10-27(11-6-2)23(30)20-17-28(7-3)25-22(20)33(31,32)29-14-12-26(13-15-29)21-16-19(24)9-8-18(21)4/h5-6,8-9,16-17H,1-2,7,10-15H2,3-4H3
InChIKeyCABFLJLXYPSVBS-UHFFFAOYSA-N
MW492.05 g/mol
LogP3.19
Rot. Bonds9

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

3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide (PubChem CID 53336787) has the molecular formula C23H30ClN5O3S and a molecular weight of 492.05 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide
PubChem CID53336787
Molecular FormulaC23H30ClN5O3S
Molecular Weight492.05 g/mol
Exact Mass491.18
IUPAC Name3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide
SMILESC=CCN(CC=C)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C23H30ClN5O3S/c1-5-10-27(11-6-2)23(30)20-17-28(7-3)25-22(20)33(31,32)29-14-12-26(13-15-29)21-16-19(24)9-8-18(21)4/h5-6,8-9,16-17H,1-2,7,10-15H2,3-4H3
InChIKeyCABFLJLXYPSVBS-UHFFFAOYSA-N
XLogP3.19
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.05
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide
CID 53142843
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-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 53336733
[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 53336744
N-butyl-3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-methylpyrazole-4-carboxamide
CID 53336506
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N,N-diethyl-1-methylpyrazole-4-carboxamide
CID 53336650
ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate
CID 53336578
[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 53336579
N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide
CID 53336962
1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 53336912
1-(5-chloro-2-methylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 19682893

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide (CID 53336787) is 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide is C=CCN(CC=C)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide?
The InChIKey is CABFLJLXYPSVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O3S/c1-5-10-27(11-6-2)23(30)20-17-28(7-3)25-22(20)33(31,32)29-14-12-26(13-15-29)21-16-19(24)9-8-18(21)4/h5-6,8-9,16-17H,1-2,7,10-15H2,3-4H3.
What are the key properties of 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide?
3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide has a molecular weight of 492.05 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 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,N-bis(prop-2-enyl)pyrazole-4-carboxamide is sourced from PubChem (CID 53336787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).