2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole

C9H16N2 — CID 175388396

IUPAC2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole
SMILESC=CCN1C(C)=CC(C)N1C
InChIInChI=1S/C9H16N2/c1-5-6-11-9(3)7-8(2)10(11)4/h5,7-8H,1,6H2,2-4H3
InChIKeyVJAFOGJHAOMJOW-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.63
Rot. Bonds2

About 2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole

2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole (PubChem CID 175388396) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole.

Molecular Properties

Compound Name2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole
PubChem CID175388396
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole
SMILESC=CCN1C(C)=CC(C)N1C
InChIInChI=1S/C9H16N2/c1-5-6-11-9(3)7-8(2)10(11)4/h5,7-8H,1,6H2,2-4H3
InChIKeyVJAFOGJHAOMJOW-UHFFFAOYSA-N
XLogP1.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole?
The IUPAC name of 2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole (CID 175388396) is 2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole.
What is the SMILES notation for 2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole?
The canonical SMILES for 2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole is C=CCN1C(C)=CC(C)N1C.
What is the InChIKey of 2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole?
The InChIKey is VJAFOGJHAOMJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-5-6-11-9(3)7-8(2)10(11)4/h5,7-8H,1,6H2,2-4H3.
What are the key properties of 2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole?
2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole has a molecular weight of 152.24 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-1-prop-2-enyl-3H-pyrazole is sourced from PubChem (CID 175388396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).