2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine

C20H31N3 — CID 126703027

IUPAC2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine
SMILESCc1cccnc1CC(C)(C)CCC1=NN=C(CC(C)(C)C)C1
InChIInChI=1S/C20H31N3/c1-15-8-7-11-21-18(15)14-20(5,6)10-9-16-12-17(23-22-16)13-19(2,3)4/h7-8,11H,9-10,12-14H2,1-6H3
InChIKeyNIIHEKKNGLFWPU-UHFFFAOYSA-N
MW313.49 g/mol
LogP5.38
Rot. Bonds6

About 2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine

2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine (PubChem CID 126703027) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is 2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine.

Molecular Properties

Compound Name2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine
PubChem CID126703027
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine
SMILESCc1cccnc1CC(C)(C)CCC1=NN=C(CC(C)(C)C)C1
InChIInChI=1S/C20H31N3/c1-15-8-7-11-21-18(15)14-20(5,6)10-9-16-12-17(23-22-16)13-19(2,3)4/h7-8,11H,9-10,12-14H2,1-6H3
InChIKeyNIIHEKKNGLFWPU-UHFFFAOYSA-N
XLogP5.38
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine?
The IUPAC name of 2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine (CID 126703027) is 2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine.
What is the SMILES notation for 2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine?
The canonical SMILES for 2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine is Cc1cccnc1CC(C)(C)CCC1=NN=C(CC(C)(C)C)C1.
What is the InChIKey of 2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine?
The InChIKey is NIIHEKKNGLFWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3/c1-15-8-7-11-21-18(15)14-20(5,6)10-9-16-12-17(23-22-16)13-19(2,3)4/h7-8,11H,9-10,12-14H2,1-6H3.
What are the key properties of 2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine?
2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine has a molecular weight of 313.49 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2,2-dimethylpropyl)-4H-pyrazol-3-yl]-2,2-dimethylbutyl]-3-methylpyridine is sourced from PubChem (CID 126703027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).