5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide

C22H14F7N5O2 — CID 18987687

IUPAC5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CC(c2cnc(C(F)(F)F)nc2)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C22H14F7N5O2/c23-14-3-1-12(2-4-14)18-17(13-9-30-19(31-10-13)21(24,25)26)11-34(33-18)20(35)32-15-5-7-16(8-6-15)36-22(27,28)29/h1-10,17H,11H2,(H,32,35)
InChIKeyVGUCUWKPNGVAKQ-UHFFFAOYSA-N
MW513.37 g/mol
LogP5.57
Rot. Bonds4

About 5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide

5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 18987687) has the molecular formula C22H14F7N5O2 and a molecular weight of 513.37 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID18987687
Molecular FormulaC22H14F7N5O2
Molecular Weight513.37 g/mol
Exact Mass513.10
IUPAC Name5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CC(c2cnc(C(F)(F)F)nc2)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C22H14F7N5O2/c23-14-3-1-12(2-4-14)18-17(13-9-30-19(31-10-13)21(24,25)26)11-34(33-18)20(35)32-15-5-7-16(8-6-15)36-22(27,28)29/h1-10,17H,11H2,(H,32,35)
InChIKeyVGUCUWKPNGVAKQ-UHFFFAOYSA-N
XLogP5.57
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.37
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 13275000
4-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 15239257
5-phenyl-4-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18987670
4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 14277283
5-(4-anilinophenyl)-N-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 14256918
4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide
CID 14277336
N-(4-benzoylphenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 171984919
2-[5-(4-fluorophenyl)-4-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 139628072
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydropyrazole-2-carboxamide
CID 19791322
4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 134115532
5-[4-(difluoromethoxy)phenyl]-N,4-diphenyl-3,4-dihydropyrazole-2-carboxamide
CID 13191329
6-(4-fluorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazine-2-carboxamide
CID 134116944

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide (CID 18987687) is 5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CC(c2cnc(C(F)(F)F)nc2)C(c2ccc(F)cc2)=N1.
What is the InChIKey of 5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is VGUCUWKPNGVAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F7N5O2/c23-14-3-1-12(2-4-14)18-17(13-9-30-19(31-10-13)21(24,25)26)11-34(33-18)20(35)32-15-5-7-16(8-6-15)36-22(27,28)29/h1-10,17H,11H2,(H,32,35).
What are the key properties of 5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide?
5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 513.37 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 18987687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).