1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C18H21F3N4O3S — CID 24895438

IUPAC1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(C(F)(F)F)nn3C)cc2)CC1
InChIInChI=1S/C18H21F3N4O3S/c1-12-7-9-25(10-8-12)29(27,28)14-5-3-13(4-6-14)22-17(26)15-11-16(18(19,20)21)23-24(15)2/h3-6,11-12H,7-10H2,1-2H3,(H,22,26)
InChIKeyQNVFWUYZOVQZJB-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.11
Rot. Bonds4

About 1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 24895438) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is 1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID24895438
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(C(F)(F)F)nn3C)cc2)CC1
InChIInChI=1S/C18H21F3N4O3S/c1-12-7-9-25(10-8-12)29(27,28)14-5-3-13(4-6-14)22-17(26)15-11-16(18(19,20)21)23-24(15)2/h3-6,11-12H,7-10H2,1-2H3,(H,22,26)
InChIKeyQNVFWUYZOVQZJB-UHFFFAOYSA-N
XLogP3.11
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-N-[4-(piperidine-1-sulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 16122506
1-Methyl-N-(4-(((2S)-2-(2-(4-morpholinyl)ethyl)-1-piperidinyl)sulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 57521469
N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
1-methyl-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4397834
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 24895441
N-[4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 57521465
N-[4-(benzenesulfonyl)phenyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 57521566
5-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(phenylmethyl)-3-pyrazolecarboxamide
CID 2812921
N-{4-[(ethylamino)sulfonyl]phenyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 3243581
1-ethyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24895239
N-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24895341
1-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24895437

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 24895438) is 1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(C(F)(F)F)nn3C)cc2)CC1.
What is the InChIKey of 1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is QNVFWUYZOVQZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-12-7-9-25(10-8-12)29(27,28)14-5-3-13(4-6-14)22-17(26)15-11-16(18(19,20)21)23-24(15)2/h3-6,11-12H,7-10H2,1-2H3,(H,22,26).
What are the key properties of 1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 430.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 24895438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).