N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C17H22ClN5O3S — CID 158059799

IUPACN-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCc1cc(CN2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)CC2)ccc1Cl
InChIInChI=1S/C17H22ClN5O3S/c1-13-11-14(3-4-15(13)18)12-21-7-9-22(10-8-21)17(24)23-6-5-16(19-23)20-27(2,25)26/h3-6,11H,7-10,12H2,1-2H3,(H,19,20)
InChIKeyWZKPHXGYJBMCAH-UHFFFAOYSA-N
MW411.92 g/mol
LogP2.00
Rot. Bonds4

About N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 158059799) has the molecular formula C17H22ClN5O3S and a molecular weight of 411.92 g/mol. Its IUPAC name is N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID158059799
Molecular FormulaC17H22ClN5O3S
Molecular Weight411.92 g/mol
Exact Mass411.11
IUPAC NameN-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCc1cc(CN2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)CC2)ccc1Cl
InChIInChI=1S/C17H22ClN5O3S/c1-13-11-14(3-4-15(13)18)12-21-7-9-22(10-8-21)17(24)23-6-5-16(19-23)20-27(2,25)26/h3-6,11H,7-10,12H2,1-2H3,(H,19,20)
InChIKeyWZKPHXGYJBMCAH-UHFFFAOYSA-N
XLogP2.00
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-[[4-chloro-3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142482933
N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483120
N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483118
N-[1-[4-[[3-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413346
N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483158
N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 146517729
N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 139413195
[4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone
CID 145315706
tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 135332237
N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483107
[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315789
[4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone
CID 157089977

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 158059799) is N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is Cc1cc(CN2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)CC2)ccc1Cl.
What is the InChIKey of N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is WZKPHXGYJBMCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3S/c1-13-11-14(3-4-15(13)18)12-21-7-9-22(10-8-21)17(24)23-6-5-16(19-23)20-27(2,25)26/h3-6,11H,7-10,12H2,1-2H3,(H,19,20).
What are the key properties of N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 411.92 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 158059799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).