N-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide

C27H27FN4O3S — CID 121251442

IUPACN-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
SMILESCc1cc(C)c(Cn2nc(-c3cccc(C)c3F)cc2C(=O)NS(=O)(=O)c2cccc(N)c2)c(C)c1
InChIInChI=1S/C27H27FN4O3S/c1-16-11-18(3)23(19(4)12-16)15-32-25(14-24(30-32)22-10-5-7-17(2)26(22)28)27(33)31-36(34,35)21-9-6-8-20(29)13-21/h5-14H,15,29H2,1-4H3,(H,31,33)
InChIKeyFIXCIPNEMKQLKB-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.67
Rot. Bonds6

About N-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide

N-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide (PubChem CID 121251442) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is N-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
PubChem CID121251442
Molecular FormulaC27H27FN4O3S
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC NameN-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
SMILESCc1cc(C)c(Cn2nc(-c3cccc(C)c3F)cc2C(=O)NS(=O)(=O)c2cccc(N)c2)c(C)c1
InChIInChI=1S/C27H27FN4O3S/c1-16-11-18(3)23(19(4)12-16)15-32-25(14-24(30-32)22-10-5-7-17(2)26(22)28)27(33)31-36(34,35)21-9-6-8-20(29)13-21/h5-14H,15,29H2,1-4H3,(H,31,33)
InChIKeyFIXCIPNEMKQLKB-UHFFFAOYSA-N
XLogP4.67
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide (CID 121251442) is N-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide is Cc1cc(C)c(Cn2nc(-c3cccc(C)c3F)cc2C(=O)NS(=O)(=O)c2cccc(N)c2)c(C)c1.
What is the InChIKey of N-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide?
The InChIKey is FIXCIPNEMKQLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-16-11-18(3)23(19(4)12-16)15-32-25(14-24(30-32)22-10-5-7-17(2)26(22)28)27(33)31-36(34,35)21-9-6-8-20(29)13-21/h5-14H,15,29H2,1-4H3,(H,31,33).
What are the key properties of N-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide?
N-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)sulfonyl-3-(2-fluoro-3-methylphenyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 121251442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).