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

C30H35N5O — CID 126681707

IUPAC2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide
SMILESCCC(C)CNC(c1ccccc1)c1cccc(NC(=O)c2cc(C)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C30H35N5O/c1-4-21(2)20-32-29(24-11-6-5-7-12-24)25-13-9-14-26(18-25)33-30(36)28-16-22(3)34-35(28)27-15-8-10-23(17-27)19-31/h5-18,21,29,32H,4,19-20,31H2,1-3H3,(H,33,36)
InChIKeyKVOKAQSLHNSNAQ-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.62
Rot. Bonds10

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

2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide (PubChem CID 126681707) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide
PubChem CID126681707
Molecular FormulaC30H35N5O
Molecular Weight481.64 g/mol
Exact Mass481.28
IUPAC Name2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide
SMILESCCC(C)CNC(c1ccccc1)c1cccc(NC(=O)c2cc(C)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C30H35N5O/c1-4-21(2)20-32-29(24-11-6-5-7-12-24)25-13-9-14-26(18-25)33-30(36)28-16-22(3)34-35(28)27-15-8-10-23(17-27)19-31/h5-18,21,29,32H,4,19-20,31H2,1-3H3,(H,33,36)
InChIKeyKVOKAQSLHNSNAQ-UHFFFAOYSA-N
XLogP5.62
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(pentylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide
CID 126681702
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681418
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide
CID 126681539
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681410
N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 161159116
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681626
2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681408
2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681647
N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158581605
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
N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159234414

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide (CID 126681707) is 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide is CCC(C)CNC(c1ccccc1)c1cccc(NC(=O)c2cc(C)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is KVOKAQSLHNSNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O/c1-4-21(2)20-32-29(24-11-6-5-7-12-24)25-13-9-14-26(18-25)33-30(36)28-16-22(3)34-35(28)27-15-8-10-23(17-27)19-31/h5-18,21,29,32H,4,19-20,31H2,1-3H3,(H,33,36).
What are the key properties of 2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide?
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 481.64 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 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-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 126681707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).