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

C29H21ClF3N3O3 — CID 14277398

IUPAC5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(OC(F)F)cc2)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C29H21ClF3N3O3/c30-20-5-1-19(2-6-20)27-26(18-3-7-21(31)8-4-18)17-36(35-27)29(37)34-22-9-11-23(12-10-22)38-24-13-15-25(16-14-24)39-28(32)33/h1-16,26,28H,17H2,(H,34,37)
InChIKeyFLWVSKJRCKYWRA-UHFFFAOYSA-N
MW551.95 g/mol
LogP7.91
Rot. Bonds7

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

5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277398) has the molecular formula C29H21ClF3N3O3 and a molecular weight of 551.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277398
Molecular FormulaC29H21ClF3N3O3
Molecular Weight551.95 g/mol
Exact Mass551.12
IUPAC Name5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(OC(F)F)cc2)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C29H21ClF3N3O3/c30-20-5-1-19(2-6-20)27-26(18-3-7-21(31)8-4-18)17-36(35-27)29(37)34-22-9-11-23(12-10-22)38-24-13-15-25(16-14-24)39-28(32)33/h1-16,26,28H,17H2,(H,34,37)
InChIKeyFLWVSKJRCKYWRA-UHFFFAOYSA-N
XLogP7.91
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.95
LogP ≤ 57.91
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-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 14277398) is 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Oc2ccc(OC(F)F)cc2)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is FLWVSKJRCKYWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N3O3/c30-20-5-1-19(2-6-20)27-26(18-3-7-21(31)8-4-18)17-36(35-27)29(37)34-22-9-11-23(12-10-22)38-24-13-15-25(16-14-24)39-28(32)33/h1-16,26,28H,17H2,(H,34,37).
What are the key properties of 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 551.95 g/mol, XLogP of 7.91, 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-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).