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

C31H27ClFN3O3 — CID 14277369

IUPAC5-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCC(C)Oc1ccc(Oc2ccc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(Cl)cc4)=N3)cc2)cc1
InChIInChI=1S/C31H27ClFN3O3/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/h3-18,20,29H,19H2,1-2H3,(H,34,37)
InChIKeyLDIYWTUXDVGWBI-UHFFFAOYSA-N
MW544.03 g/mol
LogP8.09
Rot. Bonds7

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

5-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277369) has the molecular formula C31H27ClFN3O3 and a molecular weight of 544.03 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277369
Molecular FormulaC31H27ClFN3O3
Molecular Weight544.03 g/mol
Exact Mass543.17
IUPAC Name5-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCC(C)Oc1ccc(Oc2ccc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(Cl)cc4)=N3)cc2)cc1
InChIInChI=1S/C31H27ClFN3O3/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/h3-18,20,29H,19H2,1-2H3,(H,34,37)
InChIKeyLDIYWTUXDVGWBI-UHFFFAOYSA-N
XLogP8.09
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.03
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 14277369) is 5-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is CC(C)Oc1ccc(Oc2ccc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(Cl)cc4)=N3)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is LDIYWTUXDVGWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN3O3/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/h3-18,20,29H,19H2,1-2H3,(H,34,37).
What are the key properties of 5-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 544.03 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(4-fluorophenyl)-N-[4-(4-propan-2-yloxyphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).