4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile

C16H16N4O — CID 123618247

IUPAC4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILES[H]/N=C1\Oc2n[nH]c(C)c2C(c2cc(C)ccc2C)C1C#N
InChIInChI=1S/C16H16N4O/c1-8-4-5-9(2)11(6-8)14-12(7-17)15(18)21-16-13(14)10(3)19-20-16/h4-6,12,14,18H,1-3H3,(H,19,20)/b18-15-
InChIKeyZYQQQHNUQCEKRQ-SDXDJHTJSA-N
MW280.33 g/mol
LogP2.98
Rot. Bonds1

About 4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile

4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 123618247) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID123618247
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILES[H]/N=C1\Oc2n[nH]c(C)c2C(c2cc(C)ccc2C)C1C#N
InChIInChI=1S/C16H16N4O/c1-8-4-5-9(2)11(6-8)14-12(7-17)15(18)21-16-13(14)10(3)19-20-16/h4-6,12,14,18H,1-3H3,(H,19,20)/b18-15-
InChIKeyZYQQQHNUQCEKRQ-SDXDJHTJSA-N
XLogP2.98
TPSA85.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile with MolForge

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Related Compounds

4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 175687518
6-imino-3-methyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 171991317
6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 91145623
6-imino-4-methyl-3-(4-methylphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 91897437
ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate
CID 91897881
6-imino-3,4-dimethyl-4-phenyl-2,5-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 123276601
3-(2,5-dimethoxyphenyl)-4-(furan-2-yl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 91897939
6-imino-3-methylspiro[2,5-dihydropyrano[2,3-c]pyrazole-4,4'-oxane]-5-carbonitrile
CID 91897897
7-(dimethylamino)-2-imino-4-(6-methyl-3-pyridinyl)-3,4-dihydrochromene-3-carbonitrile
CID 91035780
4-(5-cyano-3-pyridinyl)-2-imino-4,9-dihydro-3H-pyrano[3,2-g]indole-3-carbonitrile
CID 91317473
(4R)-6-amino-4-(4-cyanophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675952
4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91130293

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile (CID 123618247) is 4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile is [H]/N=C1\Oc2n[nH]c(C)c2C(c2cc(C)ccc2C)C1C#N.
What is the InChIKey of 4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is ZYQQQHNUQCEKRQ-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H16N4O/c1-8-4-5-9(2)11(6-8)14-12(7-17)15(18)21-16-13(14)10(3)19-20-16/h4-6,12,14,18H,1-3H3,(H,19,20)/b18-15-.
What are the key properties of 4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 280.33 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 123618247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).