N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide

C25H19F5N4O3 — CID 155311221

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)c(-c3ccncc3)c2)C(=O)C1(F)C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C25H19F5N4O3/c1-14-25(30,21(35)32-17-5-3-4-16(12-17)24(2,28)29)22(36)34(33-14)18-6-7-20(37-23(26)27)19(13-18)15-8-10-31-11-9-15/h3-13,23H,1-2H3,(H,32,35)
InChIKeyHJLVGYSDNBZOSW-UHFFFAOYSA-N
MW518.44 g/mol
LogP5.53
Rot. Bonds7

About N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide (PubChem CID 155311221) has the molecular formula C25H19F5N4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide
PubChem CID155311221
Molecular FormulaC25H19F5N4O3
Molecular Weight518.44 g/mol
Exact Mass518.14
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)c(-c3ccncc3)c2)C(=O)C1(F)C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C25H19F5N4O3/c1-14-25(30,21(35)32-17-5-3-4-16(12-17)24(2,28)29)22(36)34(33-14)18-6-7-20(37-23(26)27)19(13-18)15-8-10-31-11-9-15/h3-13,23H,1-2H3,(H,32,35)
InChIKeyHJLVGYSDNBZOSW-UHFFFAOYSA-N
XLogP5.53
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide (CID 155311221) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide is CC1=NN(c2ccc(OC(F)F)c(-c3ccncc3)c2)C(=O)C1(F)C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide?
The InChIKey is HJLVGYSDNBZOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N4O3/c1-14-25(30,21(35)32-17-5-3-4-16(12-17)24(2,28)29)22(36)34(33-14)18-6-7-20(37-23(26)27)19(13-18)15-8-10-31-11-9-15/h3-13,23H,1-2H3,(H,32,35).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide has a molecular weight of 518.44 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-4-ylphenyl]-4-fluoro-3-methyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 155311221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).