N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide

C31H34N6O2 — CID 161159116

IUPACN-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCC(=O)Nc1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)cc1
InChIInChI=1S/C31H34N6O2/c1-20-15-29(37(36-20)28-8-3-5-23(16-28)18-32)31(39)35-27-7-4-6-25(17-27)30(33-19-22-9-10-22)24-11-13-26(14-12-24)34-21(2)38/h3-8,11-17,22,30,33H,9-10,18-19,32H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyHECOPQRDZXOCEK-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.94
Rot. Bonds10

About N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide

N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 161159116) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID161159116
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC NameN-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCC(=O)Nc1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)cc1
InChIInChI=1S/C31H34N6O2/c1-20-15-29(37(36-20)28-8-3-5-23(16-28)18-32)31(39)35-27-7-4-6-25(17-27)30(33-19-22-9-10-22)24-11-13-26(14-12-24)34-21(2)38/h3-8,11-17,22,30,33H,9-10,18-19,32H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyHECOPQRDZXOCEK-UHFFFAOYSA-N
XLogP4.94
TPSA114.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681410
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-[(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-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide
CID 158093096
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355747
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
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
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665780

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 161159116) is N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide is CC(=O)Nc1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)cc1.
What is the InChIKey of N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is HECOPQRDZXOCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-20-15-29(37(36-20)28-8-3-5-23(16-28)18-32)31(39)35-27-7-4-6-25(17-27)30(33-19-22-9-10-22)24-11-13-26(14-12-24)34-21(2)38/h3-8,11-17,22,30,33H,9-10,18-19,32H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 4.94, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 161159116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).