5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide

C29H22ClF2N3O3 — CID 14277318

IUPAC5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(OC(F)F)cc2)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C29H22ClF2N3O3/c30-21-8-6-20(7-9-21)27-26(19-4-2-1-3-5-19)18-35(34-27)29(36)33-22-10-12-23(13-11-22)37-24-14-16-25(17-15-24)38-28(31)32/h1-17,26,28H,18H2,(H,33,36)
InChIKeySVEGZIRACZLNFZ-UHFFFAOYSA-N
MW533.96 g/mol
LogP7.77
Rot. Bonds7

About 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide

5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277318) has the molecular formula C29H22ClF2N3O3 and a molecular weight of 533.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277318
Molecular FormulaC29H22ClF2N3O3
Molecular Weight533.96 g/mol
Exact Mass533.13
IUPAC Name5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(OC(F)F)cc2)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C29H22ClF2N3O3/c30-21-8-6-20(7-9-21)27-26(19-4-2-1-3-5-19)18-35(34-27)29(36)33-22-10-12-23(13-11-22)37-24-14-16-25(17-15-24)38-28(31)32/h1-17,26,28H,18H2,(H,33,36)
InChIKeySVEGZIRACZLNFZ-UHFFFAOYSA-N
XLogP7.77
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.96
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 14277318) is 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Oc2ccc(OC(F)F)cc2)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is SVEGZIRACZLNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF2N3O3/c30-21-8-6-20(7-9-21)27-26(19-4-2-1-3-5-19)18-35(34-27)29(36)33-22-10-12-23(13-11-22)37-24-14-16-25(17-15-24)38-28(31)32/h1-17,26,28H,18H2,(H,33,36).
What are the key properties of 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 533.96 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).