N-[4-(4-chlorophenoxy)phenyl]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide

C28H18ClF2N3O2 — CID 56975564

IUPACN-[4-(4-chlorophenoxy)phenyl]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)n1cc(-c2ccc(F)cc2)c(-c2ccccc2F)n1
InChIInChI=1S/C28H18ClF2N3O2/c29-19-7-13-22(14-8-19)36-23-15-11-21(12-16-23)32-28(35)34-17-25(18-5-9-20(30)10-6-18)27(33-34)24-3-1-2-4-26(24)31/h1-17H,(H,32,35)
InChIKeyIELNQSKQLPWWEW-UHFFFAOYSA-N
MW501.92 g/mol
LogP8.02
Rot. Bonds5

About N-[4-(4-chlorophenoxy)phenyl]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide

N-[4-(4-chlorophenoxy)phenyl]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide (PubChem CID 56975564) has the molecular formula C28H18ClF2N3O2 and a molecular weight of 501.92 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)phenyl]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide
PubChem CID56975564
Molecular FormulaC28H18ClF2N3O2
Molecular Weight501.92 g/mol
Exact Mass501.11
IUPAC NameN-[4-(4-chlorophenoxy)phenyl]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)n1cc(-c2ccc(F)cc2)c(-c2ccccc2F)n1
InChIInChI=1S/C28H18ClF2N3O2/c29-19-7-13-22(14-8-19)36-23-15-11-21(12-16-23)32-28(35)34-17-25(18-5-9-20(30)10-6-18)27(33-34)24-3-1-2-4-26(24)31/h1-17H,(H,32,35)
InChIKeyIELNQSKQLPWWEW-UHFFFAOYSA-N
XLogP8.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.92
LogP ≤ 58.02
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]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide?
The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide (CID 56975564) is N-[4-(4-chlorophenoxy)phenyl]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide is O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)n1cc(-c2ccc(F)cc2)c(-c2ccccc2F)n1.
What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide?
The InChIKey is IELNQSKQLPWWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF2N3O2/c29-19-7-13-22(14-8-19)36-23-15-11-21(12-16-23)32-28(35)34-17-25(18-5-9-20(30)10-6-18)27(33-34)24-3-1-2-4-26(24)31/h1-17H,(H,32,35).
What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide?
N-[4-(4-chlorophenoxy)phenyl]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide has a molecular weight of 501.92 g/mol, XLogP of 8.02, 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]-3-(2-fluorophenyl)-4-(4-fluorophenyl)pyrazole-1-carboxamide is sourced from PubChem (CID 56975564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).