N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide

C32H35N5O2 — CID 158093095

About N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide

N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide (PubChem CID 158093095) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide
• PubChem CID: 158093095
• Molecular Formula: C32H35N5O2
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.28
• IUPAC Name: N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(C(NCC2CC2)c2cccc(CC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)cc1
• InChI: InChI=1S/C32H35N5O2/c1-21-15-30(37(36-21)29-8-4-6-25(17-29)19-33)31(39)18-24-5-3-7-27(16-24)32(34-20-23-9-10-23)26-11-13-28(14-12-26)35-22(2)38/h3-8,11-17,23,32,34H,9-10,18-20,33H2,1-2H3,(H,35,38)
• InChIKey: OAXVYQPUIXELFM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 102.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide?

The IUPAC name of N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide (CID 158093095) is N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide is CC(=O)Nc1ccc(C(NCC2CC2)c2cccc(CC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)cc1.

What is the InChIKey of N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide?

The InChIKey is OAXVYQPUIXELFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-21-15-30(37(36-21)29-8-4-6-25(17-29)19-33)31(39)18-24-5-3-7-27(16-24)32(34-20-23-9-10-23)26-11-13-28(14-12-26)35-22(2)38/h3-8,11-17,23,32,34H,9-10,18-20,33H2,1-2H3,(H,35,38).

What are the key properties of N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide?

N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide has a molecular weight of 521.67 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide is sourced from PubChem (CID 158093095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).