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

C29H32N4O2 — CID 126681539

IUPAC2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(OCC(C)C)c3ccccc3)c2)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C29H32N4O2/c1-20(2)19-35-28(23-10-5-4-6-11-23)24-12-8-13-25(17-24)31-29(34)27-15-21(3)32-33(27)26-14-7-9-22(16-26)18-30/h4-17,20,28H,18-19,30H2,1-3H3,(H,31,34)
InChIKeyNRGYMIMKJVYQCC-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.65
Rot. Bonds9

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

2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide (PubChem CID 126681539) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide
PubChem CID126681539
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(OCC(C)C)c3ccccc3)c2)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C29H32N4O2/c1-20(2)19-35-28(23-10-5-4-6-11-23)24-12-8-13-25(17-24)31-29(34)27-15-21(3)32-33(27)26-14-7-9-22(16-26)18-30/h4-17,20,28H,18-19,30H2,1-3H3,(H,31,34)
InChIKeyNRGYMIMKJVYQCC-UHFFFAOYSA-N
XLogP5.65
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681408
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide
CID 126681707
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(pentylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide
CID 126681702
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681410
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681418
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681626
N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 161159116
2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681647
2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 159271303
2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126665468
2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-morpholin-4-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 126681614
1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665542

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide (CID 126681539) is 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(OCC(C)C)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is NRGYMIMKJVYQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-20(2)19-35-28(23-10-5-4-6-11-23)24-12-8-13-25(17-24)31-29(34)27-15-21(3)32-33(27)26-14-7-9-22(16-26)18-30/h4-17,20,28H,18-19,30H2,1-3H3,(H,31,34).
What are the key properties of 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide?
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 126681539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).