2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide

C25H24N4O3S — CID 10579028

IUPAC2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C25H24N4O3S/c1-17-14-23(29(28-17)21-7-5-6-18(15-21)16-26)25(30)27-20-12-10-19(11-13-20)22-8-3-4-9-24(22)33(2,31)32/h3-15H,16,26H2,1-2H3,(H,27,30)
InChIKeyWJIPVTTXLNWLTQ-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.96
Rot. Bonds6

About 2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide

2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide (PubChem CID 10579028) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide
PubChem CID10579028
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C25H24N4O3S/c1-17-14-23(29(28-17)21-7-5-6-18(15-21)16-26)25(30)27-20-12-10-19(11-13-20)22-8-3-4-9-24(22)33(2,31)32/h3-15H,16,26H2,1-2H3,(H,27,30)
InChIKeyWJIPVTTXLNWLTQ-UHFFFAOYSA-N
XLogP3.96
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide (CID 10579028) is 2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(CN)c2)n1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is WJIPVTTXLNWLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-17-14-23(29(28-17)21-7-5-6-18(15-21)16-26)25(30)27-20-12-10-19(11-13-20)22-8-3-4-9-24(22)33(2,31)32/h3-15H,16,26H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide?
2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 10579028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).