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

C26H28F3N6O+ — CID 137137393

IUPAC5-(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
SMILESCC(NC1CCC(C=[N+]2N/C(=N\c3ccc(C(F)(F)F)cc3)c3c2cc[nH]c3=O)C(C#N)C1)C1CC1
InChIInChI=1S/C26H27F3N6O/c1-15(16-2-3-16)32-21-7-4-17(18(12-21)13-30)14-35-22-10-11-31-25(36)23(22)24(34-35)33-20-8-5-19(6-9-20)26(27,28)29/h5-6,8-11,14-18,21,32H,2-4,7,12H2,1H3,(H-,31,33,34,36)/p+1
InChIKeyGRQIBQIOJFCBRZ-UHFFFAOYSA-O
MW497.55 g/mol
LogP4.40
Rot. Bonds5

About 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

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 (PubChem CID 137137393) has the molecular formula C26H28F3N6O+ and a molecular weight of 497.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID137137393
Molecular FormulaC26H28F3N6O+
Molecular Weight497.55 g/mol
Exact Mass497.23
IUPAC Name5-(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
SMILESCC(NC1CCC(C=[N+]2N/C(=N\c3ccc(C(F)(F)F)cc3)c3c2cc[nH]c3=O)C(C#N)C1)C1CC1
InChIInChI=1S/C26H27F3N6O/c1-15(16-2-3-16)32-21-7-4-17(18(12-21)13-30)14-35-22-10-11-31-25(36)23(22)24(34-35)33-20-8-5-19(6-9-20)26(27,28)29/h5-6,8-11,14-18,21,32H,2-4,7,12H2,1H3,(H-,31,33,34,36)/p+1
InChIKeyGRQIBQIOJFCBRZ-UHFFFAOYSA-O
XLogP4.40
TPSA96.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.40
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NC1CCC(C=[N+]2N/C(=N\c3ccc(C(F)(F)F)cc3)c3c2cc[nH]c3=O)C(C#N)C1)C1CC1.
What is the InChIKey of 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?
The InChIKey is GRQIBQIOJFCBRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27F3N6O/c1-15(16-2-3-16)32-21-7-4-17(18(12-21)13-30)14-35-22-10-11-31-25(36)23(22)24(34-35)33-20-8-5-19(6-9-20)26(27,28)29/h5-6,8-11,14-18,21,32H,2-4,7,12H2,1H3,(H-,31,33,34,36)/p+1.
What are the key properties of 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?
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 has a molecular weight of 497.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137137393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).