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

C14H11FN4O — CID 175687518

IUPAC4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILES[H]/N=C1\Oc2n[nH]c(C)c2C(c2ccccc2F)C1C#N
InChIInChI=1S/C14H11FN4O/c1-7-11-12(8-4-2-3-5-10(8)15)9(6-16)13(17)20-14(11)19-18-7/h2-5,9,12,17H,1H3,(H,18,19)/b17-13-
InChIKeyXMWBWYULJLHNKG-LGMDPLHJSA-N
MW270.27 g/mol
LogP2.50
Rot. Bonds1

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

4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 175687518) has the molecular formula C14H11FN4O and a molecular weight of 270.27 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID175687518
Molecular FormulaC14H11FN4O
Molecular Weight270.27 g/mol
Exact Mass270.09
IUPAC Name4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILES[H]/N=C1\Oc2n[nH]c(C)c2C(c2ccccc2F)C1C#N
InChIInChI=1S/C14H11FN4O/c1-7-11-12(8-4-2-3-5-10(8)15)9(6-16)13(17)20-14(11)19-18-7/h2-5,9,12,17H,1H3,(H,18,19)/b17-13-
InChIKeyXMWBWYULJLHNKG-LGMDPLHJSA-N
XLogP2.50
TPSA85.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dimethylphenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 123618247
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
(4R)-6-amino-4-[2-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1316762
(4R)-6-amino-4-(2-fluorophenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 716346
(4S)-6-amino-3-methyl-4-[2-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 719869
3-(2,5-dimethoxyphenyl)-4-(furan-2-yl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 91897939
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
(4R)-6-amino-4-(2-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 729269

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile (CID 175687518) is 4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile is [H]/N=C1\Oc2n[nH]c(C)c2C(c2ccccc2F)C1C#N.
What is the InChIKey of 4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is XMWBWYULJLHNKG-LGMDPLHJSA-N. The full InChI is InChI=1S/C14H11FN4O/c1-7-11-12(8-4-2-3-5-10(8)15)9(6-16)13(17)20-14(11)19-18-7/h2-5,9,12,17H,1H3,(H,18,19)/b17-13-.
What are the key properties of 4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?
4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 270.27 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-6-imino-3-methyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 175687518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).