6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C20H15FN4O — CID 2802851

IUPAC6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C20H15FN4O/c1-12-17-18(13-7-9-14(21)10-8-13)16(11-22)19(23)26-20(17)25(24-12)15-5-3-2-4-6-15/h2-10,18H,23H2,1H3
InChIKeySDHROKOVSZAYNC-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.54
Rot. Bonds2

About 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 2802851) has the molecular formula C20H15FN4O and a molecular weight of 346.37 g/mol. Its IUPAC name is 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID2802851
Molecular FormulaC20H15FN4O
Molecular Weight346.37 g/mol
Exact Mass346.12
IUPAC Name6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C20H15FN4O/c1-12-17-18(13-7-9-14(21)10-8-13)16(11-22)19(23)26-20(17)25(24-12)15-5-3-2-4-6-15/h2-10,18H,23H2,1H3
InChIKeySDHROKOVSZAYNC-UHFFFAOYSA-N
XLogP3.54
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 2802851) is 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is SDHROKOVSZAYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O/c1-12-17-18(13-7-9-14(21)10-8-13)16(11-22)19(23)26-20(17)25(24-12)15-5-3-2-4-6-15/h2-10,18H,23H2,1H3.
What are the key properties of 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 346.37 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 2802851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).