N-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide

C29H21ClFN3O2 — CID 57077570

IUPACN-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide
SMILESCc1ccc(-c2nn(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C29H21ClFN3O2/c1-19-2-4-21(5-3-19)28-27(20-6-10-23(31)11-7-20)18-34(33-28)29(35)32-24-12-16-26(17-13-24)36-25-14-8-22(30)9-15-25/h2-18H,1H3,(H,32,35)
InChIKeyKBBWWQSSUBVRAI-UHFFFAOYSA-N
MW497.96 g/mol
LogP8.19
Rot. Bonds5

About N-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide

N-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide (PubChem CID 57077570) has the molecular formula C29H21ClFN3O2 and a molecular weight of 497.96 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide
PubChem CID57077570
Molecular FormulaC29H21ClFN3O2
Molecular Weight497.96 g/mol
Exact Mass497.13
IUPAC NameN-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide
SMILESCc1ccc(-c2nn(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C29H21ClFN3O2/c1-19-2-4-21(5-3-19)28-27(20-6-10-23(31)11-7-20)18-34(33-28)29(35)32-24-12-16-26(17-13-24)36-25-14-8-22(30)9-15-25/h2-18H,1H3,(H,32,35)
InChIKeyKBBWWQSSUBVRAI-UHFFFAOYSA-N
XLogP8.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.96
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide?
The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide (CID 57077570) is N-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide is Cc1ccc(-c2nn(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide?
The InChIKey is KBBWWQSSUBVRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN3O2/c1-19-2-4-21(5-3-19)28-27(20-6-10-23(31)11-7-20)18-34(33-28)29(35)32-24-12-16-26(17-13-24)36-25-14-8-22(30)9-15-25/h2-18H,1H3,(H,32,35).
What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide?
N-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide has a molecular weight of 497.96 g/mol, XLogP of 8.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)phenyl]-4-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-1-carboxamide is sourced from PubChem (CID 57077570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).