4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide

C18H21BrClN5O2 — CID 11385508

About 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 11385508) has the molecular formula C18H21BrClN5O2 and a molecular weight of 454.76 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
• PubChem CID: 11385508
• Molecular Formula: C18H21BrClN5O2
• Molecular Weight: 454.76 g/mol
• Exact Mass: 453.06
• IUPAC Name: 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide
• SMILES: CC(CN(C)C1CC1)NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br
• InChI: InChI=1S/C18H21BrClN5O2/c1-10(9-25(2)11-7-8-11)21-18(27)15-14(19)16(24-23-15)22-17(26)12-5-3-4-6-13(12)20/h3-6,10-11H,7-9H2,1-2H3,(H,21,27)(H2,22,23,24,26)
• InChIKey: AHTJPPGRNSQJAU-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.76
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide (CID 11385508) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide is CC(CN(C)C1CC1)NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br.

What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide?

The InChIKey is AHTJPPGRNSQJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN5O2/c1-10(9-25(2)11-7-8-11)21-18(27)15-14(19)16(24-23-15)22-17(26)12-5-3-4-6-13(12)20/h3-6,10-11H,7-9H2,1-2H3,(H,21,27)(H2,22,23,24,26).

What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide?

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 454.76 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-[cyclopropyl(methyl)amino]propan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 11385508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).