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

C21H19F3N5O2+ — CID 137104402

IUPAC5-hydroxy-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(O)CCC1C=[N+]1N/C(=N\c2ccc(C(F)(F)F)cc2)c2c1cc[nH]c2=O
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)14-2-4-15(5-3-14)27-19-18-17(7-8-26-20(18)31)29(28-19)11-12-1-6-16(30)9-13(12)10-25/h2-5,7-8,11-13,16,30H,1,6,9H2,(H-,26,27,28,31)/p+1
InChIKeyIRSGUWAVJDKSTR-UHFFFAOYSA-O
MW430.41 g/mol
LogP3.01
Rot. Bonds2

About 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

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 (PubChem CID 137104402) has the molecular formula C21H19F3N5O2+ and a molecular weight of 430.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-hydroxy-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile
PubChem CID137104402
Molecular FormulaC21H19F3N5O2+
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name5-hydroxy-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(O)CCC1C=[N+]1N/C(=N\c2ccc(C(F)(F)F)cc2)c2c1cc[nH]c2=O
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)14-2-4-15(5-3-14)27-19-18-17(7-8-26-20(18)31)29(28-19)11-12-1-6-16(30)9-13(12)10-25/h2-5,7-8,11-13,16,30H,1,6,9H2,(H-,26,27,28,31)/p+1
InChIKeyIRSGUWAVJDKSTR-UHFFFAOYSA-O
XLogP3.01
TPSA104.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.01
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC1CC(O)CCC1C=[N+]1N/C(=N\c2ccc(C(F)(F)F)cc2)c2c1cc[nH]c2=O.
What is the InChIKey of 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?
The InChIKey is IRSGUWAVJDKSTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18F3N5O2/c22-21(23,24)14-2-4-15(5-3-14)27-19-18-17(7-8-26-20(18)31)29(28-19)11-12-1-6-16(30)9-13(12)10-25/h2-5,7-8,11-13,16,30H,1,6,9H2,(H-,26,27,28,31)/p+1.
What are the key properties of 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?
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 has a molecular weight of 430.41 g/mol, XLogP of 3.01, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137104402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).