3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide

C23H31ClN4O3S — CID 76879853

IUPAC3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1C=CC(=O)NCc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C23H31ClN4O3S/c1-17(2)16-28-23(24)21(18(3)26-28)10-11-22(29)25-15-19-8-7-9-20(14-19)32(30,31)27-12-5-4-6-13-27/h7-11,14,17H,4-6,12-13,15-16H2,1-3H3,(H,25,29)
InChIKeyYJNCEFNADCSHJS-UHFFFAOYSA-N
MW479.05 g/mol
LogP4.01
Rot. Bonds8

About 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide

3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide (PubChem CID 76879853) has the molecular formula C23H31ClN4O3S and a molecular weight of 479.05 g/mol. Its IUPAC name is 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
PubChem CID76879853
Molecular FormulaC23H31ClN4O3S
Molecular Weight479.05 g/mol
Exact Mass478.18
IUPAC Name3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1C=CC(=O)NCc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C23H31ClN4O3S/c1-17(2)16-28-23(24)21(18(3)26-28)10-11-22(29)25-15-19-8-7-9-20(14-19)32(30,31)27-12-5-4-6-13-27/h7-11,14,17H,4-6,12-13,15-16H2,1-3H3,(H,25,29)
InChIKeyYJNCEFNADCSHJS-UHFFFAOYSA-N
XLogP4.01
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.05
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 60621979
methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate
CID 76859674
(E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 46512367
3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 75942994
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370114
N'-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]cyclohexanecarbohydrazide
CID 9327216
2-methyl-3-(methylamino)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]propanamide;hydrochloride
CID 119765108
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 29203676
cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide
CID 95285827
N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687820
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 26831963
(E)-N-(2-chloro-4-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 26244997

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
The IUPAC name of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide (CID 76879853) is 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide is Cc1nn(CC(C)C)c(Cl)c1C=CC(=O)NCc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
The InChIKey is YJNCEFNADCSHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3S/c1-17(2)16-28-23(24)21(18(3)26-28)10-11-22(29)25-15-19-8-7-9-20(14-19)32(30,31)27-12-5-4-6-13-27/h7-11,14,17H,4-6,12-13,15-16H2,1-3H3,(H,25,29).
What are the key properties of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide?
3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide has a molecular weight of 479.05 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 76879853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).