[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate

C20H23BrClN5O4 — CID 69153535

IUPAC[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate
SMILESCCCN1CCCCC(NC(=O)Oc2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)C1=O
InChIInChI=1S/C20H23BrClN5O4/c1-2-10-27-11-6-5-9-14(19(27)29)23-20(30)31-18-15(21)16(25-26-18)24-17(28)12-7-3-4-8-13(12)22/h3-4,7-8,14H,2,5-6,9-11H2,1H3,(H,23,30)(H2,24,25,26,28)
InChIKeyNXPPBGFANXACIO-UHFFFAOYSA-N
MW512.79 g/mol
LogP3.96
Rot. Bonds6

About [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate

[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate (PubChem CID 69153535) has the molecular formula C20H23BrClN5O4 and a molecular weight of 512.79 g/mol. Its IUPAC name is [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate.

Molecular Properties

Compound Name[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate
PubChem CID69153535
Molecular FormulaC20H23BrClN5O4
Molecular Weight512.79 g/mol
Exact Mass511.06
IUPAC Name[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate
SMILESCCCN1CCCCC(NC(=O)Oc2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)C1=O
InChIInChI=1S/C20H23BrClN5O4/c1-2-10-27-11-6-5-9-14(19(27)29)23-20(30)31-18-15(21)16(25-26-18)24-17(28)12-7-3-4-8-13(12)22/h3-4,7-8,14H,2,5-6,9-11H2,1H3,(H,23,30)(H2,24,25,26,28)
InChIKeyNXPPBGFANXACIO-UHFFFAOYSA-N
XLogP3.96
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.79
LogP ≤ 53.96
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]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate?
The IUPAC name of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate (CID 69153535) is [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate.
What is the SMILES notation for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate?
The canonical SMILES for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate is CCCN1CCCCC(NC(=O)Oc2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)C1=O.
What is the InChIKey of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate?
The InChIKey is NXPPBGFANXACIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClN5O4/c1-2-10-27-11-6-5-9-14(19(27)29)23-20(30)31-18-15(21)16(25-26-18)24-17(28)12-7-3-4-8-13(12)22/h3-4,7-8,14H,2,5-6,9-11H2,1H3,(H,23,30)(H2,24,25,26,28).
What are the key properties of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate?
[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate has a molecular weight of 512.79 g/mol, XLogP of 3.96, 6 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]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate is sourced from PubChem (CID 69153535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).