N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

C25H20F4N4O3 — CID 139443061

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)c(-c3cccnc3)c2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C25H20F4N4O3/c1-14-21(22(34)31-17-7-3-6-16(11-17)25(2,28)29)23(35)33(32-14)18-8-9-20(36-24(26)27)19(12-18)15-5-4-10-30-13-15/h3-13,21,24H,1-2H3,(H,31,34)
InChIKeyRGZWKAFHDGAPQJ-UHFFFAOYSA-N
MW500.45 g/mol
LogP5.44
Rot. Bonds7

About N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 139443061) has the molecular formula C25H20F4N4O3 and a molecular weight of 500.45 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID139443061
Molecular FormulaC25H20F4N4O3
Molecular Weight500.45 g/mol
Exact Mass500.15
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)c(-c3cccnc3)c2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C25H20F4N4O3/c1-14-21(22(34)31-17-7-3-6-16(11-17)25(2,28)29)23(35)33(32-14)18-8-9-20(36-24(26)27)19(12-18)15-5-4-10-30-13-15/h3-13,21,24H,1-2H3,(H,31,34)
InChIKeyRGZWKAFHDGAPQJ-UHFFFAOYSA-N
XLogP5.44
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.45
LogP ≤ 55.44
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-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 139443061) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is CC1=NN(c2ccc(OC(F)F)c(-c3cccnc3)c2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is RGZWKAFHDGAPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O3/c1-14-21(22(34)31-17-7-3-6-16(11-17)25(2,28)29)23(35)33(32-14)18-8-9-20(36-24(26)27)19(12-18)15-5-4-10-30-13-15/h3-13,21,24H,1-2H3,(H,31,34).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 500.45 g/mol, XLogP of 5.44, 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-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 139443061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).