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

C23H17ClF3N3O2 — CID 13191297

IUPACN-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C23H17ClF3N3O2/c24-16-5-9-18(10-6-16)28-23(31)30-13-20(14-1-7-17(25)8-2-14)21(29-30)15-3-11-19(12-4-15)32-22(26)27/h1-12,20,22H,13H2,(H,28,31)
InChIKeySKOVBLJMUKKBID-UHFFFAOYSA-N
MW459.86 g/mol
LogP6.12
Rot. Bonds5

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

N-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 13191297) has the molecular formula C23H17ClF3N3O2 and a molecular weight of 459.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID13191297
Molecular FormulaC23H17ClF3N3O2
Molecular Weight459.86 g/mol
Exact Mass459.10
IUPAC NameN-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C23H17ClF3N3O2/c24-16-5-9-18(10-6-16)28-23(31)30-13-20(14-1-7-17(25)8-2-14)21(29-30)15-3-11-19(12-4-15)32-22(26)27/h1-12,20,22H,13H2,(H,28,31)
InChIKeySKOVBLJMUKKBID-UHFFFAOYSA-N
XLogP6.12
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.86
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5,5-Bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 162652683
N-(3-chloro-4-fluoro-phenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 53364310
N-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56837414
3-(2-chlorophenyl)-N-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56663140
N-(3-chloro-4-fluoro-phenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56673657
N-(3-chloro-4-fluoro-phenyl)-3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56683500
N-(4-chlorophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56931865
1-[5,5-Bis[4-(trifluoromethoxy)phenyl]pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 162664940
1H-Pyrazole-1-carboxamide, 4,5-dihydro-3-(4-chlorophenyl)-N-(4-(1-methylethoxy)phenyl)-
CID 3047055
3-(2-chlorophenyl)-N-(4-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56931727
N-(4-chlorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56931866
1-[4-[2-Acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea
CID 71462141

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 13191297) is N-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1.
What is the InChIKey of N-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is SKOVBLJMUKKBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O2/c24-16-5-9-18(10-6-16)28-23(31)30-13-20(14-1-7-17(25)8-2-14)21(29-30)15-3-11-19(12-4-15)32-22(26)27/h1-12,20,22H,13H2,(H,28,31).
What are the key properties of N-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
N-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 459.86 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 13191297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).