N,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide

C21H16F2N4O2 — CID 134137496

IUPACN,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1N=C(c2cc[n+]([O-])cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C21H16F2N4O2/c22-16-3-1-15(2-4-16)20-13-19(14-9-11-26(29)12-10-14)25-27(20)21(28)24-18-7-5-17(23)6-8-18/h1-12,20H,13H2,(H,24,28)
InChIKeyCZSFREBMALGBIV-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.98
Rot. Bonds3

About N,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide

N,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 134137496) has the molecular formula C21H16F2N4O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is N,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID134137496
Molecular FormulaC21H16F2N4O2
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC NameN,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1N=C(c2cc[n+]([O-])cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C21H16F2N4O2/c22-16-3-1-15(2-4-16)20-13-19(14-9-11-26(29)12-10-14)25-27(20)21(28)24-18-7-5-17(23)6-8-18/h1-12,20H,13H2,(H,24,28)
InChIKeyCZSFREBMALGBIV-UHFFFAOYSA-N
XLogP3.98
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)-2-pyridin-3-ylpiperidine-1-carboxamide
CID 2893801
1-Cycloheptyl-1-[(4-pyridin-2-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea
CID 10623553
1-(Benzhydrylideneamino)-3-pyridin-4-ylurea
CID 71769057
1-(3,4-Difluorophenyl)-3-(4-pyridin-3-ylphenyl)urea
CID 122180048
N-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-(4-methylphenyl)-3-pyridin-4-yl-4H-pyrazole-1-carboxamide
CID 134132803
N,3-bis(4-fluorophenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide
CID 134136380
N-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide
CID 134139327
(3R)-N,3-bis(4-fluorophenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide
CID 134140414
(3S)-N,3-bis(4-fluorophenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide
CID 134152614
3-(4-fluorophenyl)-5-phenyl-N-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide
CID 134155661
N-(2-fluorophenyl)-2-(3-pyridinyl)-1-pyrrolidinecarboxamide
CID 2738279
1H-Pyrazole-1-carboxamide, 4,5-dihydro-5-phenyl-N-(3-pyridinyl)-
CID 3078485

Frequently Asked Questions

What is the IUPAC name of N,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide (CID 134137496) is N,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(F)cc1)N1N=C(c2cc[n+]([O-])cc2)CC1c1ccc(F)cc1.
What is the InChIKey of N,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is CZSFREBMALGBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2/c22-16-3-1-15(2-4-16)20-13-19(14-9-11-26(29)12-10-14)25-27(20)21(28)24-18-7-5-17(23)6-8-18/h1-12,20H,13H2,(H,24,28).
What are the key properties of N,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide?
N,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 394.38 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 134137496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).