3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole

C11H16N2 — CID 600666

IUPAC3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole
SMILESC=CCc1c(C)nn(CC=C)c1C
InChIInChI=1S/C11H16N2/c1-5-7-11-9(3)12-13(8-6-2)10(11)4/h5-6H,1-2,7-8H2,3-4H3
InChIKeyBYQUXKFPPIMUKC-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.41
Rot. Bonds4

About 3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole

3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole (PubChem CID 600666) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole
PubChem CID600666
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole
SMILESC=CCc1c(C)nn(CC=C)c1C
InChIInChI=1S/C11H16N2/c1-5-7-11-9(3)12-13(8-6-2)10(11)4/h5-6H,1-2,7-8H2,3-4H3
InChIKeyBYQUXKFPPIMUKC-UHFFFAOYSA-N
XLogP2.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.41
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 3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole?
The IUPAC name of 3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole (CID 600666) is 3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole.
What is the SMILES notation for 3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole?
The canonical SMILES for 3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole is C=CCc1c(C)nn(CC=C)c1C.
What is the InChIKey of 3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole?
The InChIKey is BYQUXKFPPIMUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-5-7-11-9(3)12-13(8-6-2)10(11)4/h5-6H,1-2,7-8H2,3-4H3.
What are the key properties of 3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole?
3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole has a molecular weight of 176.26 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,4-bis(prop-2-enyl)pyrazole is sourced from PubChem (CID 600666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).