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

C20H17N5O — CID 655117

IUPAC6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccncc2)cc1
InChIInChI=1S/C20H17N5O/c1-12-3-5-15(6-4-12)25-20-17(13(2)24-25)18(14-7-9-23-10-8-14)16(11-21)19(22)26-20/h3-10,18H,22H2,1-2H3
InChIKeyGYFKSPFETMFMKC-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.10
Rot. Bonds2

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

6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 655117) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID655117
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccncc2)cc1
InChIInChI=1S/C20H17N5O/c1-12-3-5-15(6-4-12)25-20-17(13(2)24-25)18(14-7-9-23-10-8-14)16(11-21)19(22)26-20/h3-10,18H,22H2,1-2H3
InChIKeyGYFKSPFETMFMKC-UHFFFAOYSA-N
XLogP3.10
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.10
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-3-methyl-1-(4-methylphenyl)-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 655117) is 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccncc2)cc1.
What is the InChIKey of 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is GYFKSPFETMFMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c1-12-3-5-15(6-4-12)25-20-17(13(2)24-25)18(14-7-9-23-10-8-14)16(11-21)19(22)26-20/h3-10,18H,22H2,1-2H3.
What are the key properties of 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 343.39 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 655117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).