5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile

C21H21N7 — CID 137373863

IUPAC5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile
SMILESCn1nc2ccc(-c3nc(C#N)ccc3-c3cnn(CC(C)(C)C)c3)cc2n1
InChIInChI=1S/C21H21N7/c1-21(2,3)13-28-12-15(11-23-28)17-7-6-16(10-22)24-20(17)14-5-8-18-19(9-14)26-27(4)25-18/h5-9,11-12H,13H2,1-4H3
InChIKeyNIYMJRQQGWUYGS-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.81
Rot. Bonds3

About 5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile

5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile (PubChem CID 137373863) has the molecular formula C21H21N7 and a molecular weight of 371.45 g/mol. Its IUPAC name is 5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile
PubChem CID137373863
Molecular FormulaC21H21N7
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile
SMILESCn1nc2ccc(-c3nc(C#N)ccc3-c3cnn(CC(C)(C)C)c3)cc2n1
InChIInChI=1S/C21H21N7/c1-21(2,3)13-28-12-15(11-23-28)17-7-6-16(10-22)24-20(17)14-5-8-18-19(9-14)26-27(4)25-18/h5-9,11-12H,13H2,1-4H3
InChIKeyNIYMJRQQGWUYGS-UHFFFAOYSA-N
XLogP3.81
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile?
The IUPAC name of 5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile (CID 137373863) is 5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile is Cn1nc2ccc(-c3nc(C#N)ccc3-c3cnn(CC(C)(C)C)c3)cc2n1.
What is the InChIKey of 5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile?
The InChIKey is NIYMJRQQGWUYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7/c1-21(2,3)13-28-12-15(11-23-28)17-7-6-16(10-22)24-20(17)14-5-8-18-19(9-14)26-27(4)25-18/h5-9,11-12H,13H2,1-4H3.
What are the key properties of 5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile?
5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile has a molecular weight of 371.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 137373863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).