5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

C29H20ClFN4O2 — CID 14277386

IUPAC5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESN#Cc1ccc(Oc2ccc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(Cl)cc4)=N3)cc2)cc1
InChIInChI=1S/C29H20ClFN4O2/c30-22-7-3-21(4-8-22)28-27(20-5-9-23(31)10-6-20)18-35(34-28)29(36)33-24-11-15-26(16-12-24)37-25-13-1-19(17-32)2-14-25/h1-16,27H,18H2,(H,33,36)
InChIKeyLURLTCQROTYZBW-UHFFFAOYSA-N
MW510.96 g/mol
LogP7.18
Rot. Bonds5

About 5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277386) has the molecular formula C29H20ClFN4O2 and a molecular weight of 510.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277386
Molecular FormulaC29H20ClFN4O2
Molecular Weight510.96 g/mol
Exact Mass510.13
IUPAC Name5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESN#Cc1ccc(Oc2ccc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(Cl)cc4)=N3)cc2)cc1
InChIInChI=1S/C29H20ClFN4O2/c30-22-7-3-21(4-8-22)28-27(20-5-9-23(31)10-6-20)18-35(34-28)29(36)33-24-11-15-26(16-12-24)37-25-13-1-19(17-32)2-14-25/h1-16,27H,18H2,(H,33,36)
InChIKeyLURLTCQROTYZBW-UHFFFAOYSA-N
XLogP7.18
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.96
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 14277386) is 5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is N#Cc1ccc(Oc2ccc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(Cl)cc4)=N3)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is LURLTCQROTYZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClFN4O2/c30-22-7-3-21(4-8-22)28-27(20-5-9-23(31)10-6-20)18-35(34-28)29(36)33-24-11-15-26(16-12-24)37-25-13-1-19(17-32)2-14-25/h1-16,27H,18H2,(H,33,36).
What are the key properties of 5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 510.96 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[4-(4-cyanophenoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).