3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

C25H27N5O4S — CID 73052587

IUPAC3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3)n2)C1
InChIInChI=1S/C25H27N5O4S/c1-3-23(31)29-13-5-8-20(15-29)30-16-22(25(26)32)24(27-30)18-6-4-7-19(14-18)28-35(33,34)21-11-9-17(2)10-12-21/h3-4,6-7,9-12,14,16,20,28H,1,5,8,13,15H2,2H3,(H2,26,32)/t20-/m1/s1
InChIKeyMYKILMNMQAYIBA-HXUWFJFHSA-N
MW493.59 g/mol
LogP3.11
Rot. Bonds7

About 3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 73052587) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID73052587
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3)n2)C1
InChIInChI=1S/C25H27N5O4S/c1-3-23(31)29-13-5-8-20(15-29)30-16-22(25(26)32)24(27-30)18-6-4-7-19(14-18)28-35(33,34)21-11-9-17(2)10-12-21/h3-4,6-7,9-12,14,16,20,28H,1,5,8,13,15H2,2H3,(H2,26,32)/t20-/m1/s1
InChIKeyMYKILMNMQAYIBA-HXUWFJFHSA-N
XLogP3.11
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
CID 2812918
Pyrazolyl benzenesulfonamide derivative, 7a
CID 57411990
Pyrazolyl benzenesulfonamide derivative, 7b
CID 57411991
N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
N-Benzyl-N-(1H-pyrazol-3-ylmethyl)-2-(toluene-4-sulfonylamino)-benzamide
CID 44328272
4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70654733
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 90656813
N-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-propan-2-ylpyrazole-4-carboxamide
CID 90656817
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-propan-2-ylpyrazole-4-carboxamide
CID 90656827
1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 90656828
1-(cyclopropylmethyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 90656830
[4-(1,1-Dioxothiolan-3-yl)piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 16305589

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 73052587) is 3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3)n2)C1.
What is the InChIKey of 3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is MYKILMNMQAYIBA-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-3-23(31)29-13-5-8-20(15-29)30-16-22(25(26)32)24(27-30)18-6-4-7-19(14-18)28-35(33,34)21-11-9-17(2)10-12-21/h3-4,6-7,9-12,14,16,20,28H,1,5,8,13,15H2,2H3,(H2,26,32)/t20-/m1/s1.
What are the key properties of 3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methylphenyl)sulfonylamino]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 73052587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).