2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide

C30H33N5O — CID 126681410

IUPAC2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)c1
InChIInChI=1S/C30H33N5O/c1-20-6-3-8-24(14-20)29(32-19-22-12-13-22)25-9-5-10-26(17-25)33-30(36)28-15-21(2)34-35(28)27-11-4-7-23(16-27)18-31/h3-11,14-17,22,29,32H,12-13,18-19,31H2,1-2H3,(H,33,36)
InChIKeyILQJFNJOFANXNJ-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.29
Rot. Bonds9

About 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide

2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 126681410) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID126681410
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC Name2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)c1
InChIInChI=1S/C30H33N5O/c1-20-6-3-8-24(14-20)29(32-19-22-12-13-22)25-9-5-10-26(17-25)33-30(36)28-15-21(2)34-35(28)27-11-4-7-23(16-27)18-31/h3-11,14-17,22,29,32H,12-13,18-19,31H2,1-2H3,(H,33,36)
InChIKeyILQJFNJOFANXNJ-UHFFFAOYSA-N
XLogP5.29
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681418
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-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681647
N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158160152
2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681408
2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;hydrochloride
CID 162220953
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
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355747
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665780
N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide
CID 158093095
2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-morpholin-4-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 126681614

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 126681410) is 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide is Cc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)c1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is ILQJFNJOFANXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-20-6-3-8-24(14-20)29(32-19-22-12-13-22)25-9-5-10-26(17-25)33-30(36)28-15-21(2)34-35(28)27-11-4-7-23(16-27)18-31/h3-11,14-17,22,29,32H,12-13,18-19,31H2,1-2H3,(H,33,36).
What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 479.63 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 126681410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).