4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide

C23H22BrClN6O2 — CID 11214713

About 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 11214713) has the molecular formula C23H22BrClN6O2 and a molecular weight of 529.83 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 11214713
• Molecular Formula: C23H22BrClN6O2
• Molecular Weight: 529.83 g/mol
• Exact Mass: 528.07
• IUPAC Name: 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide
• SMILES: O=C(Nc1n[nH]c(C(=O)Nc2ccc(CCC3=NCCCN3)cc2)c1Br)c1ccccc1Cl
• InChI: InChI=1S/C23H22BrClN6O2/c24-19-20(30-31-21(19)29-22(32)16-4-1-2-5-17(16)25)23(33)28-15-9-6-14(7-10-15)8-11-18-26-12-3-13-27-18/h1-2,4-7,9-10H,3,8,11-13H2,(H,26,27)(H,28,33)(H2,29,30,31,32)
• InChIKey: QVXGLWBTZWBKBQ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 111.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.83
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide (CID 11214713) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)Nc2ccc(CCC3=NCCCN3)cc2)c1Br)c1ccccc1Cl.

What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide?

The InChIKey is QVXGLWBTZWBKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN6O2/c24-19-20(30-31-21(19)29-22(32)16-4-1-2-5-17(16)25)23(33)28-15-9-6-14(7-10-15)8-11-18-26-12-3-13-27-18/h1-2,4-7,9-10H,3,8,11-13H2,(H,26,27)(H,28,33)(H2,29,30,31,32).

What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide?

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 529.83 g/mol, XLogP of 4.65, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 11214713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).