3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide

C31H25ClFN3O3 — CID 56985339

IUPAC3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide
SMILESCC(C)Oc1ccc(Oc2ccc(NC(=O)n3cc(-c4ccc(F)cc4)c(-c4ccc(Cl)cc4)n3)cc2)cc1
InChIInChI=1S/C31H25ClFN3O3/c1-20(2)38-26-15-17-28(18-16-26)39-27-13-11-25(12-14-27)34-31(37)36-19-29(21-5-9-24(33)10-6-21)30(35-36)22-3-7-23(32)8-4-22/h3-20H,1-2H3,(H,34,37)
InChIKeyKZUVUKYIROLRQI-UHFFFAOYSA-N
MW542.01 g/mol
LogP8.67
Rot. Bonds7

About 3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide

3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide (PubChem CID 56985339) has the molecular formula C31H25ClFN3O3 and a molecular weight of 542.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide
PubChem CID56985339
Molecular FormulaC31H25ClFN3O3
Molecular Weight542.01 g/mol
Exact Mass541.16
IUPAC Name3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide
SMILESCC(C)Oc1ccc(Oc2ccc(NC(=O)n3cc(-c4ccc(F)cc4)c(-c4ccc(Cl)cc4)n3)cc2)cc1
InChIInChI=1S/C31H25ClFN3O3/c1-20(2)38-26-15-17-28(18-16-26)39-27-13-11-25(12-14-27)34-31(37)36-19-29(21-5-9-24(33)10-6-21)30(35-36)22-3-7-23(32)8-4-22/h3-20H,1-2H3,(H,34,37)
InChIKeyKZUVUKYIROLRQI-UHFFFAOYSA-N
XLogP8.67
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.01
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide (CID 56985339) is 3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide is CC(C)Oc1ccc(Oc2ccc(NC(=O)n3cc(-c4ccc(F)cc4)c(-c4ccc(Cl)cc4)n3)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide?
The InChIKey is KZUVUKYIROLRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClFN3O3/c1-20(2)38-26-15-17-28(18-16-26)39-27-13-11-25(12-14-27)34-31(37)36-19-29(21-5-9-24(33)10-6-21)30(35-36)22-3-7-23(32)8-4-22/h3-20H,1-2H3,(H,34,37).
What are the key properties of 3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide?
3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide has a molecular weight of 542.01 g/mol, XLogP of 8.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]pyrazole-1-carboxamide is sourced from PubChem (CID 56985339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).