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

C17H17BrClN5O3 — CID 23630509

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)N[C@@H]2CCCCNC2=O)c1Br)c1ccccc1Cl
InChIInChI=1S/C17H17BrClN5O3/c18-12-13(17(27)21-11-7-3-4-8-20-16(11)26)23-24-14(12)22-15(25)9-5-1-2-6-10(9)19/h1-2,5-6,11H,3-4,7-8H2,(H,20,26)(H,21,27)(H2,22,23,24,25)/t11-/m1/s1
InChIKeyDKXRMHAJIUTZMU-LLVKDONJSA-N
MW454.71 g/mol
LogP2.48
Rot. Bonds4

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 23630509) has the molecular formula C17H17BrClN5O3 and a molecular weight of 454.71 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide
PubChem CID23630509
Molecular FormulaC17H17BrClN5O3
Molecular Weight454.71 g/mol
Exact Mass453.02
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)N[C@@H]2CCCCNC2=O)c1Br)c1ccccc1Cl
InChIInChI=1S/C17H17BrClN5O3/c18-12-13(17(27)21-11-7-3-4-8-20-16(11)26)23-24-14(12)22-15(25)9-5-1-2-6-10(9)19/h1-2,5-6,11H,3-4,7-8H2,(H,20,26)(H,21,27)(H2,22,23,24,25)/t11-/m1/s1
InChIKeyDKXRMHAJIUTZMU-LLVKDONJSA-N
XLogP2.48
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.71
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide (CID 23630509) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)N[C@@H]2CCCCNC2=O)c1Br)c1ccccc1Cl.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is DKXRMHAJIUTZMU-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17BrClN5O3/c18-12-13(17(27)21-11-7-3-4-8-20-16(11)26)23-24-14(12)22-15(25)9-5-1-2-6-10(9)19/h1-2,5-6,11H,3-4,7-8H2,(H,20,26)(H,21,27)(H2,22,23,24,25)/t11-/m1/s1.
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 454.71 g/mol, XLogP of 2.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(3R)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 23630509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).