3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole

C13H20N2 — CID 167098751

IUPAC3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole
SMILESCC1=CC(C)NN1CC1=C[C@@H](C)CC=C1
InChIInChI=1S/C13H20N2/c1-10-5-4-6-13(7-10)9-15-12(3)8-11(2)14-15/h4,6-8,10-11,14H,5,9H2,1-3H3/t10-,11?/m0/s1
InChIKeyHIMAKKKZQHOFDD-VUWPPUDQSA-N
MW204.32 g/mol
LogP2.62
Rot. Bonds2

About 3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole

3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole (PubChem CID 167098751) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole.

Molecular Properties

Compound Name3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole
PubChem CID167098751
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole
SMILESCC1=CC(C)NN1CC1=C[C@@H](C)CC=C1
InChIInChI=1S/C13H20N2/c1-10-5-4-6-13(7-10)9-15-12(3)8-11(2)14-15/h4,6-8,10-11,14H,5,9H2,1-3H3/t10-,11?/m0/s1
InChIKeyHIMAKKKZQHOFDD-VUWPPUDQSA-N
XLogP2.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole 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 3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole?
The IUPAC name of 3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole (CID 167098751) is 3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole.
What is the SMILES notation for 3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole?
The canonical SMILES for 3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole is CC1=CC(C)NN1CC1=C[C@@H](C)CC=C1.
What is the InChIKey of 3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole?
The InChIKey is HIMAKKKZQHOFDD-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H20N2/c1-10-5-4-6-13(7-10)9-15-12(3)8-11(2)14-15/h4,6-8,10-11,14H,5,9H2,1-3H3/t10-,11?/m0/s1.
What are the key properties of 3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole?
3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole has a molecular weight of 204.32 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[[(3S)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-1,5-dihydropyrazole is sourced from PubChem (CID 167098751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).