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

C21H18N6O — CID 3236869

IUPAC6-amino-4-(5-cyano-2,4-dimethyl-1H-pyrrol-3-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1c(C)[nH]c(C#N)c1C)C(C#N)=C(N)O2
InChIInChI=1S/C21H18N6O/c1-11-16(10-23)25-12(2)17(11)19-15(9-22)20(24)28-21-18(19)13(3)26-27(21)14-7-5-4-6-8-14/h4-8,19,25H,24H2,1-3H3
InChIKeyVAIPTORIYSPZBN-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.22
Rot. Bonds2

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

6-amino-4-(5-cyano-2,4-dimethyl-1H-pyrrol-3-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 3236869) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 6-amino-4-(5-cyano-2,4-dimethyl-1H-pyrrol-3-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(5-cyano-2,4-dimethyl-1H-pyrrol-3-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID3236869
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name6-amino-4-(5-cyano-2,4-dimethyl-1H-pyrrol-3-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1c(C)[nH]c(C#N)c1C)C(C#N)=C(N)O2
InChIInChI=1S/C21H18N6O/c1-11-16(10-23)25-12(2)17(11)19-15(9-22)20(24)28-21-18(19)13(3)26-27(21)14-7-5-4-6-8-14/h4-8,19,25H,24H2,1-3H3
InChIKeyVAIPTORIYSPZBN-UHFFFAOYSA-N
XLogP3.22
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
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-(5-cyano-2,4-dimethyl-1H-pyrrol-3-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(5-cyano-2,4-dimethyl-1H-pyrrol-3-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 3236869) is 6-amino-4-(5-cyano-2,4-dimethyl-1H-pyrrol-3-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(5-cyano-2,4-dimethyl-1H-pyrrol-3-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(5-cyano-2,4-dimethyl-1H-pyrrol-3-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2ccccc2)c2c1C(c1c(C)[nH]c(C#N)c1C)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-(5-cyano-2,4-dimethyl-1H-pyrrol-3-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is VAIPTORIYSPZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-11-16(10-23)25-12(2)17(11)19-15(9-22)20(24)28-21-18(19)13(3)26-27(21)14-7-5-4-6-8-14/h4-8,19,25H,24H2,1-3H3.
What are the key properties of 6-amino-4-(5-cyano-2,4-dimethyl-1H-pyrrol-3-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(5-cyano-2,4-dimethyl-1H-pyrrol-3-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 370.42 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(5-cyano-2,4-dimethyl-1H-pyrrol-3-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 3236869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).