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

C20H17N5O — CID 2872369

IUPAC6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(Cc2ccccc2)c2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIInChI=1S/C20H17N5O/c1-13-17-18(15-8-5-9-23-11-15)16(10-21)19(22)26-20(17)25(24-13)12-14-6-3-2-4-7-14/h2-9,11,18H,12,22H2,1H3
InChIKeyKYDIYBCYZYMBJP-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.85
Rot. Bonds3

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

6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 2872369) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID2872369
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(Cc2ccccc2)c2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIInChI=1S/C20H17N5O/c1-13-17-18(15-8-5-9-23-11-15)16(10-21)19(22)26-20(17)25(24-13)12-14-6-3-2-4-7-14/h2-9,11,18H,12,22H2,1H3
InChIKeyKYDIYBCYZYMBJP-UHFFFAOYSA-N
XLogP2.85
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.85
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-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 2872369) is 6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(Cc2ccccc2)c2c1C(c1cccnc1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is KYDIYBCYZYMBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c1-13-17-18(15-8-5-9-23-11-15)16(10-21)19(22)26-20(17)25(24-13)12-14-6-3-2-4-7-14/h2-9,11,18H,12,22H2,1H3.
What are the key properties of 6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 343.39 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 2872369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).