1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone

C17H19ClN4O2 — CID 49193245

IUPAC1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cnn(-c3ccccc3Cl)c2)CC1
InChIInChI=1S/C17H19ClN4O2/c1-13(23)20-7-4-8-21(10-9-20)17(24)14-11-19-22(12-14)16-6-3-2-5-15(16)18/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyDAWHTSLYSPEJQL-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.22
Rot. Bonds2

About 1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 49193245) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID49193245
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cnn(-c3ccccc3Cl)c2)CC1
InChIInChI=1S/C17H19ClN4O2/c1-13(23)20-7-4-8-21(10-9-20)17(24)14-11-19-22(12-14)16-6-3-2-5-15(16)18/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyDAWHTSLYSPEJQL-UHFFFAOYSA-N
XLogP2.22
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 49193245) is 1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2cnn(-c3ccccc3Cl)c2)CC1.
What is the InChIKey of 1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is DAWHTSLYSPEJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-13(23)20-7-4-8-21(10-9-20)17(24)14-11-19-22(12-14)16-6-3-2-5-15(16)18/h2-3,5-6,11-12H,4,7-10H2,1H3.
What are the key properties of 1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 346.82 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 49193245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).