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

C21H23BrClN5O3 — CID 91420104

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)NC2CCCCN(CC3CC3)C2=O)c1Br)c1ccccc1Cl
InChIInChI=1S/C21H23BrClN5O3/c22-16-17(26-27-18(16)25-19(29)13-5-1-2-6-14(13)23)20(30)24-15-7-3-4-10-28(21(15)31)11-12-8-9-12/h1-2,5-6,12,15H,3-4,7-11H2,(H,24,30)(H2,25,26,27,29)
InChIKeyQHWRCEDRSPNJPH-UHFFFAOYSA-N
MW508.80 g/mol
LogP3.60
Rot. Bonds6

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 91420104) has the molecular formula C21H23BrClN5O3 and a molecular weight of 508.80 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide
PubChem CID91420104
Molecular FormulaC21H23BrClN5O3
Molecular Weight508.80 g/mol
Exact Mass507.07
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)NC2CCCCN(CC3CC3)C2=O)c1Br)c1ccccc1Cl
InChIInChI=1S/C21H23BrClN5O3/c22-16-17(26-27-18(16)25-19(29)13-5-1-2-6-14(13)23)20(30)24-15-7-3-4-10-28(21(15)31)11-12-8-9-12/h1-2,5-6,12,15H,3-4,7-11H2,(H,24,30)(H2,25,26,27,29)
InChIKeyQHWRCEDRSPNJPH-UHFFFAOYSA-N
XLogP3.60
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.80
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide (CID 91420104) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)NC2CCCCN(CC3CC3)C2=O)c1Br)c1ccccc1Cl.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is QHWRCEDRSPNJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN5O3/c22-16-17(26-27-18(16)25-19(29)13-5-1-2-6-14(13)23)20(30)24-15-7-3-4-10-28(21(15)31)11-12-8-9-12/h1-2,5-6,12,15H,3-4,7-11H2,(H,24,30)(H2,25,26,27,29).
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 508.80 g/mol, XLogP of 3.60, 6 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-(cyclopropylmethyl)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91420104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).