6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C19H14ClN5O — CID 649721

IUPAC6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2cccc(Cl)c2)c2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIInChI=1S/C19H14ClN5O/c1-11-16-17(12-4-3-7-23-10-12)15(9-21)18(22)26-19(16)25(24-11)14-6-2-5-13(20)8-14/h2-8,10,17H,22H2,1H3
InChIKeyHXPQYHOOPMSIGW-UHFFFAOYSA-N
MW363.81 g/mol
LogP3.45
Rot. Bonds2

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

6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 649721) has the molecular formula C19H14ClN5O and a molecular weight of 363.81 g/mol. Its IUPAC name is 6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID649721
Molecular FormulaC19H14ClN5O
Molecular Weight363.81 g/mol
Exact Mass363.09
IUPAC Name6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2cccc(Cl)c2)c2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIInChI=1S/C19H14ClN5O/c1-11-16-17(12-4-3-7-23-10-12)15(9-21)18(22)26-19(16)25(24-11)14-6-2-5-13(20)8-14/h2-8,10,17H,22H2,1H3
InChIKeyHXPQYHOOPMSIGW-UHFFFAOYSA-N
XLogP3.45
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 53.45
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-1-(3-chlorophenyl)-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 649721) is 6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2cccc(Cl)c2)c2c1C(c1cccnc1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is HXPQYHOOPMSIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O/c1-11-16-17(12-4-3-7-23-10-12)15(9-21)18(22)26-19(16)25(24-11)14-6-2-5-13(20)8-14/h2-8,10,17H,22H2,1H3.
What are the key properties of 6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 363.81 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 649721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).