3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide

C30H24ClFN4O2 — CID 56983886

IUPAC3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide
SMILESCN(C)c1ccc(Oc2ccc(NC(=O)n3cc(-c4ccc(F)cc4)c(-c4ccc(Cl)cc4)n3)cc2)cc1
InChIInChI=1S/C30H24ClFN4O2/c1-35(2)25-13-17-27(18-14-25)38-26-15-11-24(12-16-26)33-30(37)36-19-28(20-5-9-23(32)10-6-20)29(34-36)21-3-7-22(31)8-4-21/h3-19H,1-2H3,(H,33,37)
InChIKeyGZUXGKVPUXLDLK-UHFFFAOYSA-N
MW527.00 g/mol
LogP7.95
Rot. Bonds6

About 3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide

3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide (PubChem CID 56983886) has the molecular formula C30H24ClFN4O2 and a molecular weight of 527.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide
PubChem CID56983886
Molecular FormulaC30H24ClFN4O2
Molecular Weight527.00 g/mol
Exact Mass526.16
IUPAC Name3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide
SMILESCN(C)c1ccc(Oc2ccc(NC(=O)n3cc(-c4ccc(F)cc4)c(-c4ccc(Cl)cc4)n3)cc2)cc1
InChIInChI=1S/C30H24ClFN4O2/c1-35(2)25-13-17-27(18-14-25)38-26-15-11-24(12-16-26)33-30(37)36-19-28(20-5-9-23(32)10-6-20)29(34-36)21-3-7-22(31)8-4-21/h3-19H,1-2H3,(H,33,37)
InChIKeyGZUXGKVPUXLDLK-UHFFFAOYSA-N
XLogP7.95
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.00
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide (CID 56983886) is 3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide is CN(C)c1ccc(Oc2ccc(NC(=O)n3cc(-c4ccc(F)cc4)c(-c4ccc(Cl)cc4)n3)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide?
The InChIKey is GZUXGKVPUXLDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFN4O2/c1-35(2)25-13-17-27(18-14-25)38-26-15-11-24(12-16-26)33-30(37)36-19-28(20-5-9-23(32)10-6-20)29(34-36)21-3-7-22(31)8-4-21/h3-19H,1-2H3,(H,33,37).
What are the key properties of 3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide?
3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide has a molecular weight of 527.00 g/mol, XLogP of 7.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide is sourced from PubChem (CID 56983886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).