6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C16H15FN4O2 — CID 130227115

IUPAC6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3C)cc1F
InChIInChI=1S/C16H15FN4O2/c1-8-13-14(9-4-5-12(22-3)11(17)6-9)10(7-18)15(19)23-16(13)21(2)20-8/h4-6,14H,19H2,1-3H3
InChIKeyCZGVBSAJSCKCFU-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.09
Rot. Bonds2

About 6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 130227115) has the molecular formula C16H15FN4O2 and a molecular weight of 314.32 g/mol. Its IUPAC name is 6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID130227115
Molecular FormulaC16H15FN4O2
Molecular Weight314.32 g/mol
Exact Mass314.12
IUPAC Name6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3C)cc1F
InChIInChI=1S/C16H15FN4O2/c1-8-13-14(9-4-5-12(22-3)11(17)6-9)10(7-18)15(19)23-16(13)21(2)20-8/h4-6,14H,19H2,1-3H3
InChIKeyCZGVBSAJSCKCFU-UHFFFAOYSA-N
XLogP2.09
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 130227115) is 6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3C)cc1F.
What is the InChIKey of 6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is CZGVBSAJSCKCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2/c1-8-13-14(9-4-5-12(22-3)11(17)6-9)10(7-18)15(19)23-16(13)21(2)20-8/h4-6,14H,19H2,1-3H3.
What are the key properties of 6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 314.32 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130227115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).