1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide

C22H20ClFN4O2 — CID 5041512

IUPAC1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide
SMILESO=C(NC1CCCCNC1=O)c1cc(-c2ccc(F)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClFN4O2/c23-15-6-10-17(11-7-15)28-20(13-19(27-28)14-4-8-16(24)9-5-14)22(30)26-18-3-1-2-12-25-21(18)29/h4-11,13,18H,1-3,12H2,(H,25,29)(H,26,30)
InChIKeyCRUSVVVENUSEHG-UHFFFAOYSA-N
MW426.88 g/mol
LogP3.73
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide

1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide (PubChem CID 5041512) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide
PubChem CID5041512
Molecular FormulaC22H20ClFN4O2
Molecular Weight426.88 g/mol
Exact Mass426.13
IUPAC Name1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide
SMILESO=C(NC1CCCCNC1=O)c1cc(-c2ccc(F)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClFN4O2/c23-15-6-10-17(11-7-15)28-20(13-19(27-28)14-4-8-16(24)9-5-14)22(30)26-18-3-1-2-12-25-21(18)29/h4-11,13,18H,1-3,12H2,(H,25,29)(H,26,30)
InChIKeyCRUSVVVENUSEHG-UHFFFAOYSA-N
XLogP3.73
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide (CID 5041512) is 1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide is O=C(NC1CCCCNC1=O)c1cc(-c2ccc(F)cc2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide?
The InChIKey is CRUSVVVENUSEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c23-15-6-10-17(11-7-15)28-20(13-19(27-28)14-4-8-16(24)9-5-14)22(30)26-18-3-1-2-12-25-21(18)29/h4-11,13,18H,1-3,12H2,(H,25,29)(H,26,30).
What are the key properties of 1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide?
1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide has a molecular weight of 426.88 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 5041512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).