N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide

C25H22FN3O3S — CID 121251502

IUPACN-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide
SMILESCc1cccc(C)c1Cn1nc(-c2ccc(F)cc2)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H22FN3O3S/c1-17-7-6-8-18(2)22(17)16-29-24(15-23(27-29)19-11-13-20(26)14-12-19)25(30)28-33(31,32)21-9-4-3-5-10-21/h3-15H,16H2,1-2H3,(H,28,30)
InChIKeyRHBSMXQQXQKYPR-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.47
Rot. Bonds6

About N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide

N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide (PubChem CID 121251502) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide
PubChem CID121251502
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC NameN-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide
SMILESCc1cccc(C)c1Cn1nc(-c2ccc(F)cc2)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H22FN3O3S/c1-17-7-6-8-18(2)22(17)16-29-24(15-23(27-29)19-11-13-20(26)14-12-19)25(30)28-33(31,32)21-9-4-3-5-10-21/h3-15H,16H2,1-2H3,(H,28,30)
InChIKeyRHBSMXQQXQKYPR-UHFFFAOYSA-N
XLogP4.47
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide (CID 121251502) is N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide is Cc1cccc(C)c1Cn1nc(-c2ccc(F)cc2)cc1C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide?
The InChIKey is RHBSMXQQXQKYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-17-7-6-8-18(2)22(17)16-29-24(15-23(27-29)19-11-13-20(26)14-12-19)25(30)28-33(31,32)21-9-4-3-5-10-21/h3-15H,16H2,1-2H3,(H,28,30).
What are the key properties of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide?
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 121251502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).