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

C29H30N4O2 — CID 126681408

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(OCC3CC3)c3ccccc3)c2)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C29H30N4O2/c1-20-15-27(33(32-20)26-12-5-7-22(16-26)18-30)29(34)31-25-11-6-10-24(17-25)28(35-19-21-13-14-21)23-8-3-2-4-9-23/h2-12,15-17,21,28H,13-14,18-19,30H2,1H3,(H,31,34)
InChIKeyLTWIELWPJFHTQG-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.41
Rot. Bonds9

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

2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 126681408) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID126681408
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(OCC3CC3)c3ccccc3)c2)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C29H30N4O2/c1-20-15-27(33(32-20)26-12-5-7-22(16-26)18-30)29(34)31-25-11-6-10-24(17-25)28(35-19-21-13-14-21)23-8-3-2-4-9-23/h2-12,15-17,21,28H,13-14,18-19,30H2,1H3,(H,31,34)
InChIKeyLTWIELWPJFHTQG-UHFFFAOYSA-N
XLogP5.41
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 126681408) is 2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(OCC3CC3)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is LTWIELWPJFHTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-20-15-27(33(32-20)26-12-5-7-22(16-26)18-30)29(34)31-25-11-6-10-24(17-25)28(35-19-21-13-14-21)23-8-3-2-4-9-23/h2-12,15-17,21,28H,13-14,18-19,30H2,1H3,(H,31,34).
What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 5.41, 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]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 126681408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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