4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide

C23H21BrClN5O3 — CID 11432555

IUPAC4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide
SMILESO=C(Nc1c(Br)c(C(=O)NC2CCCCNC2=O)nn1-c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C23H21BrClN5O3/c24-18-19(23(33)27-17-12-6-7-13-26-22(17)32)29-30(14-8-2-1-3-9-14)20(18)28-21(31)15-10-4-5-11-16(15)25/h1-5,8-11,17H,6-7,12-13H2,(H,26,32)(H,27,33)(H,28,31)
InChIKeyXFXFJWKRUMIQTP-UHFFFAOYSA-N
MW530.81 g/mol
LogP3.94
Rot. Bonds5

About 4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide

4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide (PubChem CID 11432555) has the molecular formula C23H21BrClN5O3 and a molecular weight of 530.81 g/mol. Its IUPAC name is 4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide
PubChem CID11432555
Molecular FormulaC23H21BrClN5O3
Molecular Weight530.81 g/mol
Exact Mass529.05
IUPAC Name4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide
SMILESO=C(Nc1c(Br)c(C(=O)NC2CCCCNC2=O)nn1-c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C23H21BrClN5O3/c24-18-19(23(33)27-17-12-6-7-13-26-22(17)32)29-30(14-8-2-1-3-9-14)20(18)28-21(31)15-10-4-5-11-16(15)25/h1-5,8-11,17H,6-7,12-13H2,(H,26,32)(H,27,33)(H,28,31)
InChIKeyXFXFJWKRUMIQTP-UHFFFAOYSA-N
XLogP3.94
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.81
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide (CID 11432555) is 4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide is O=C(Nc1c(Br)c(C(=O)NC2CCCCNC2=O)nn1-c1ccccc1)c1ccccc1Cl.
What is the InChIKey of 4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is XFXFJWKRUMIQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN5O3/c24-18-19(23(33)27-17-12-6-7-13-26-22(17)32)29-30(14-8-2-1-3-9-14)20(18)28-21(31)15-10-4-5-11-16(15)25/h1-5,8-11,17H,6-7,12-13H2,(H,26,32)(H,27,33)(H,28,31).
What are the key properties of 4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide?
4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 530.81 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2-oxoazepan-3-yl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 11432555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).