5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile

C24H24F3N6O+ — CID 137101968

IUPAC5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile
SMILESN#CC1CC(N2CCC2)CCC1C=[N+]1N/C(=N\c2ccc(C(F)(F)F)cc2)c2c1cc[nH]c2=O
InChIInChI=1S/C24H23F3N6O/c25-24(26,27)17-3-5-18(6-4-17)30-22-21-20(8-9-29-23(21)34)33(31-22)14-15-2-7-19(12-16(15)13-28)32-10-1-11-32/h3-6,8-9,14-16,19H,1-2,7,10-12H2,(H-,29,30,31,34)/p+1
InChIKeyIZAAAUSWHVIZHB-UHFFFAOYSA-O
MW469.49 g/mol
LogP3.72
Rot. Bonds3

About 5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile

5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile (PubChem CID 137101968) has the molecular formula C24H24F3N6O+ and a molecular weight of 469.49 g/mol. Its IUPAC name is 5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile
PubChem CID137101968
Molecular FormulaC24H24F3N6O+
Molecular Weight469.49 g/mol
Exact Mass469.20
IUPAC Name5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile
SMILESN#CC1CC(N2CCC2)CCC1C=[N+]1N/C(=N\c2ccc(C(F)(F)F)cc2)c2c1cc[nH]c2=O
InChIInChI=1S/C24H23F3N6O/c25-24(26,27)17-3-5-18(6-4-17)30-22-21-20(8-9-29-23(21)34)33(31-22)14-15-2-7-19(12-16(15)13-28)32-10-1-11-32/h3-6,8-9,14-16,19H,1-2,7,10-12H2,(H-,29,30,31,34)/p+1
InChIKeyIZAAAUSWHVIZHB-UHFFFAOYSA-O
XLogP3.72
TPSA87.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-[4-(1-Amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
CID 138403543
cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403544
5-Hydroxy-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile
CID 137104402
5-(1-Cyclopropylethylamino)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile
CID 137137393
(E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176747
4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137281905
4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile
CID 144712807
N'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282103
4-(cyclohexylamino)-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282177
4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713096
4-amino-N'-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-2-yl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;(2S)-2-methylcyclohexane-1-carbonitrile
CID 144713138

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile (CID 137101968) is 5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile is N#CC1CC(N2CCC2)CCC1C=[N+]1N/C(=N\c2ccc(C(F)(F)F)cc2)c2c1cc[nH]c2=O.
What is the InChIKey of 5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile?
The InChIKey is IZAAAUSWHVIZHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23F3N6O/c25-24(26,27)17-3-5-18(6-4-17)30-22-21-20(8-9-29-23(21)34)33(31-22)14-15-2-7-19(12-16(15)13-28)32-10-1-11-32/h3-6,8-9,14-16,19H,1-2,7,10-12H2,(H-,29,30,31,34)/p+1.
What are the key properties of 5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile?
5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile has a molecular weight of 469.49 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 137101968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).