1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile

C12H16N4 — CID 114410006

IUPAC1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile
SMILESCC1=CCN(c2c(C#N)c(C)nn2C)CC1
InChIInChI=1S/C12H16N4/c1-9-4-6-16(7-5-9)12-11(8-13)10(2)14-15(12)3/h4H,5-7H2,1-3H3
InChIKeyGVHOCXDZWSUHLS-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.76
Rot. Bonds1

About 1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile

1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile (PubChem CID 114410006) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile
PubChem CID114410006
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile
SMILESCC1=CCN(c2c(C#N)c(C)nn2C)CC1
InChIInChI=1S/C12H16N4/c1-9-4-6-16(7-5-9)12-11(8-13)10(2)14-15(12)3/h4H,5-7H2,1-3H3
InChIKeyGVHOCXDZWSUHLS-UHFFFAOYSA-N
XLogP1.76
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile (CID 114410006) is 1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile is CC1=CCN(c2c(C#N)c(C)nn2C)CC1.
What is the InChIKey of 1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile?
The InChIKey is GVHOCXDZWSUHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-9-4-6-16(7-5-9)12-11(8-13)10(2)14-15(12)3/h4H,5-7H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile?
1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile has a molecular weight of 216.29 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 114410006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).