1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole

C12H12N2 — CID 134375727

IUPAC1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole
SMILESCC#CC1=CCC(n2cccn2)C=C1
InChIInChI=1S/C12H12N2/c1-2-4-11-5-7-12(8-6-11)14-10-3-9-13-14/h3,5-7,9-10,12H,8H2,1H3
InChIKeyYTPIBAJYHUKEQR-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.33
Rot. Bonds1

About 1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole

1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole (PubChem CID 134375727) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole.

Molecular Properties

Compound Name1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole
PubChem CID134375727
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole
SMILESCC#CC1=CCC(n2cccn2)C=C1
InChIInChI=1S/C12H12N2/c1-2-4-11-5-7-12(8-6-11)14-10-3-9-13-14/h3,5-7,9-10,12H,8H2,1H3
InChIKeyYTPIBAJYHUKEQR-UHFFFAOYSA-N
XLogP2.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole?
The IUPAC name of 1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole (CID 134375727) is 1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole.
What is the SMILES notation for 1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole?
The canonical SMILES for 1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole is CC#CC1=CCC(n2cccn2)C=C1.
What is the InChIKey of 1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole?
The InChIKey is YTPIBAJYHUKEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-2-4-11-5-7-12(8-6-11)14-10-3-9-13-14/h3,5-7,9-10,12H,8H2,1H3.
What are the key properties of 1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole?
1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole has a molecular weight of 184.24 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-1-ynylcyclohexa-2,4-dien-1-yl)pyrazole is sourced from PubChem (CID 134375727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).