3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide

C28H18Cl2FN3O2 — CID 57028500

IUPAC3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(Oc2cccc(F)c2)cc1)n1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C28H18Cl2FN3O2/c29-20-8-4-18(5-9-20)26-17-34(33-27(26)19-6-10-21(30)11-7-19)28(35)32-23-12-14-24(15-13-23)36-25-3-1-2-22(31)16-25/h1-17H,(H,32,35)
InChIKeyHAWZWOZSRVTEAJ-UHFFFAOYSA-N
MW518.38 g/mol
LogP8.54
Rot. Bonds5

About 3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide

3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide (PubChem CID 57028500) has the molecular formula C28H18Cl2FN3O2 and a molecular weight of 518.38 g/mol. Its IUPAC name is 3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide
PubChem CID57028500
Molecular FormulaC28H18Cl2FN3O2
Molecular Weight518.38 g/mol
Exact Mass517.08
IUPAC Name3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(Oc2cccc(F)c2)cc1)n1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C28H18Cl2FN3O2/c29-20-8-4-18(5-9-20)26-17-34(33-27(26)19-6-10-21(30)11-7-19)28(35)32-23-12-14-24(15-13-23)36-25-3-1-2-22(31)16-25/h1-17H,(H,32,35)
InChIKeyHAWZWOZSRVTEAJ-UHFFFAOYSA-N
XLogP8.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.38
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide?
The IUPAC name of 3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide (CID 57028500) is 3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide.
What is the SMILES notation for 3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide?
The canonical SMILES for 3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide is O=C(Nc1ccc(Oc2cccc(F)c2)cc1)n1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide?
The InChIKey is HAWZWOZSRVTEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2FN3O2/c29-20-8-4-18(5-9-20)26-17-34(33-27(26)19-6-10-21(30)11-7-19)28(35)32-23-12-14-24(15-13-23)36-25-3-1-2-22(31)16-25/h1-17H,(H,32,35).
What are the key properties of 3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide?
3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide has a molecular weight of 518.38 g/mol, XLogP of 8.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide is sourced from PubChem (CID 57028500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).