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

C36H37N5O2 — CID 126681626

IUPAC2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3cccc(OCc4ccccc4)c3)c2)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C36H37N5O2/c1-25-18-34(41(40-25)32-14-5-10-28(19-32)22-37)36(42)39-31-13-6-11-29(20-31)35(38-23-26-16-17-26)30-12-7-15-33(21-30)43-24-27-8-3-2-4-9-27/h2-15,18-21,26,35,38H,16-17,22-24,37H2,1H3,(H,39,42)
InChIKeyCIICCPZASJYTQA-UHFFFAOYSA-N
MW571.73 g/mol
LogP6.56
Rot. Bonds12

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

2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 126681626) has the molecular formula C36H37N5O2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID126681626
Molecular FormulaC36H37N5O2
Molecular Weight571.73 g/mol
Exact Mass571.29
IUPAC Name2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3cccc(OCc4ccccc4)c3)c2)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C36H37N5O2/c1-25-18-34(41(40-25)32-14-5-10-28(19-32)22-37)36(42)39-31-13-6-11-29(20-31)35(38-23-26-16-17-26)30-12-7-15-33(21-30)43-24-27-8-3-2-4-9-27/h2-15,18-21,26,35,38H,16-17,22-24,37H2,1H3,(H,39,42)
InChIKeyCIICCPZASJYTQA-UHFFFAOYSA-N
XLogP6.56
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681410
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681625
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-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681647
2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681408
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(pentylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide
CID 126681702
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide
CID 126681707
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 126681626) is 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3cccc(OCc4ccccc4)c3)c2)n(-c2cccc(CN)c2)n1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is CIICCPZASJYTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O2/c1-25-18-34(41(40-25)32-14-5-10-28(19-32)22-37)36(42)39-31-13-6-11-29(20-31)35(38-23-26-16-17-26)30-12-7-15-33(21-30)43-24-27-8-3-2-4-9-27/h2-15,18-21,26,35,38H,16-17,22-24,37H2,1H3,(H,39,42).
What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 571.73 g/mol, XLogP of 6.56, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 126681626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).