1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole

C11H18N2 — CID 121222817

IUPAC1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole
SMILESC=CC(C)Cc1c(C)c(C)nn1C
InChIInChI=1S/C11H18N2/c1-6-8(2)7-11-9(3)10(4)12-13(11)5/h6,8H,1,7H2,2-5H3
InChIKeyQWVHBKTWVOFGKR-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.40
Rot. Bonds3

About 1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole

1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole (PubChem CID 121222817) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole.

Molecular Properties

Compound Name1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole
PubChem CID121222817
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole
SMILESC=CC(C)Cc1c(C)c(C)nn1C
InChIInChI=1S/C11H18N2/c1-6-8(2)7-11-9(3)10(4)12-13(11)5/h6,8H,1,7H2,2-5H3
InChIKeyQWVHBKTWVOFGKR-UHFFFAOYSA-N
XLogP2.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole with MolForge

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

Launch Full Analysis

Related Compounds

5-(chloromethyl)-1,3,4-trimethylpyrazole
CID 55298633
4-bromo-5-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
CID 66049822
5-chloro-1,3,4-trimethylpyrazole;ethane
CID 143473362
1,4-dimethyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 105450095
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine
CID 116660558
1-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 23005892
N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine
CID 102641349
1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one
CID 116659405
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616317
1,3-dimethyl-N-oxo-5-prop-2-enylpyrazole-4-carboxamide
CID 143383450
4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole
CID 175634474
4-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 81015475

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole?
The IUPAC name of 1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole (CID 121222817) is 1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole.
What is the SMILES notation for 1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole?
The canonical SMILES for 1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole is C=CC(C)Cc1c(C)c(C)nn1C.
What is the InChIKey of 1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole?
The InChIKey is QWVHBKTWVOFGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-6-8(2)7-11-9(3)10(4)12-13(11)5/h6,8H,1,7H2,2-5H3.
What are the key properties of 1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole?
1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole has a molecular weight of 178.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-5-(2-methylbut-3-enyl)pyrazole is sourced from PubChem (CID 121222817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).