4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine

C27H22F3N5O2S — CID 139199315

IUPAC4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C17H14F3N3O2S.C10H8N2/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;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2-10H,1H3,(H2,21,24,25);1-8H
InChIKeyHAILOUIHFFAHQX-UHFFFAOYSA-N
MW537.57 g/mol
LogP5.66
Rot. Bonds4

About 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine

4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine (PubChem CID 139199315) has the molecular formula C27H22F3N5O2S and a molecular weight of 537.57 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
PubChem CID139199315
Molecular FormulaC27H22F3N5O2S
Molecular Weight537.57 g/mol
Exact Mass537.14
IUPAC Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C17H14F3N3O2S.C10H8N2/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;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2-10H,1H3,(H2,21,24,25);1-8H
InChIKeyHAILOUIHFFAHQX-UHFFFAOYSA-N
XLogP5.66
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine?
The IUPAC name of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine (CID 139199315) is 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine.
What is the SMILES notation for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine?
The canonical SMILES for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine?
The InChIKey is HAILOUIHFFAHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S.C10H8N2/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;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2-10H,1H3,(H2,21,24,25);1-8H.
What are the key properties of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine?
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine has a molecular weight of 537.57 g/mol, XLogP of 5.66, 4 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-pyridin-4-ylpyridine is sourced from PubChem (CID 139199315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).