1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole

C13H18N2 — CID 70949255

IUPAC1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole
SMILESCc1ccn(CCCC2C=CC=CC2)n1
InChIInChI=1S/C13H18N2/c1-12-9-11-15(14-12)10-5-8-13-6-3-2-4-7-13/h2-4,6,9,11,13H,5,7-8,10H2,1H3
InChIKeyGCXWOTYWACYBIR-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.10
Rot. Bonds4

About 1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole

1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole (PubChem CID 70949255) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole.

Molecular Properties

Compound Name1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole
PubChem CID70949255
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole
SMILESCc1ccn(CCCC2C=CC=CC2)n1
InChIInChI=1S/C13H18N2/c1-12-9-11-15(14-12)10-5-8-13-6-3-2-4-7-13/h2-4,6,9,11,13H,5,7-8,10H2,1H3
InChIKeyGCXWOTYWACYBIR-UHFFFAOYSA-N
XLogP3.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole?
The IUPAC name of 1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole (CID 70949255) is 1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole.
What is the SMILES notation for 1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole?
The canonical SMILES for 1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole is Cc1ccn(CCCC2C=CC=CC2)n1.
What is the InChIKey of 1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole?
The InChIKey is GCXWOTYWACYBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-12-9-11-15(14-12)10-5-8-13-6-3-2-4-7-13/h2-4,6,9,11,13H,5,7-8,10H2,1H3.
What are the key properties of 1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole?
1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole has a molecular weight of 202.30 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole is sourced from PubChem (CID 70949255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).