4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine

C29H24F3N5O2S — CID 139199316

IUPAC4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14F3N3O2S.C12H10N2/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2-10H,1H3,(H2,21,24,25);1-10H/b;2-1+
InChIKeyRKMBLTDRXVJBJW-WLHGVMLRSA-N
MW563.61 g/mol
LogP6.16
Rot. Bonds5

About 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine

4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine (PubChem CID 139199316) has the molecular formula C29H24F3N5O2S and a molecular weight of 563.61 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine
PubChem CID139199316
Molecular FormulaC29H24F3N5O2S
Molecular Weight563.61 g/mol
Exact Mass563.16
IUPAC Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14F3N3O2S.C12H10N2/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2-10H,1H3,(H2,21,24,25);1-10H/b;2-1+
InChIKeyRKMBLTDRXVJBJW-WLHGVMLRSA-N
XLogP6.16
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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4-(3-(4-methylphenyl)-4-cyano-1H-pyrazol-1-yl)benzenesulfonamide
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N-((1r,4r)-4-(2-(4-(3-(trifluoromethyl)benzyl)piperidin-1-yl)ethyl)cyclohexyl)-4-(1H-pyrazol-1-yl)benzenesulfonamide
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4-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
CID 9885354
4-[5-(4-Ethyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9908677
4-[[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]aniline
CID 11495854
6-[(6-Tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11497883
1-[(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11525591
1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11533163
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454503
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CID 44454535

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The IUPAC name of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine (CID 139199316) is 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine.
What is the SMILES notation for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The canonical SMILES for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine is C(=C/c1ccncc1)\c1ccncc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The InChIKey is RKMBLTDRXVJBJW-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H14F3N3O2S.C12H10N2/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2-10H,1H3,(H2,21,24,25);1-10H/b;2-1+.
What are the key properties of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine has a molecular weight of 563.61 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine is sourced from PubChem (CID 139199316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).