1-but-3-ynyl-3-methyl-4-phenylpyrazole

C14H14N2 — CID 86086789

IUPAC1-but-3-ynyl-3-methyl-4-phenylpyrazole
SMILESC#CCCn1cc(-c2ccccc2)c(C)n1
InChIInChI=1S/C14H14N2/c1-3-4-10-16-11-14(12(2)15-16)13-8-6-5-7-9-13/h1,5-9,11H,4,10H2,2H3
InChIKeyRBCMFQZUSCDQGB-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.88
Rot. Bonds3

About 1-but-3-ynyl-3-methyl-4-phenylpyrazole

1-but-3-ynyl-3-methyl-4-phenylpyrazole (PubChem CID 86086789) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-but-3-ynyl-3-methyl-4-phenylpyrazole.

Molecular Properties

Compound Name1-but-3-ynyl-3-methyl-4-phenylpyrazole
PubChem CID86086789
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name1-but-3-ynyl-3-methyl-4-phenylpyrazole
SMILESC#CCCn1cc(-c2ccccc2)c(C)n1
InChIInChI=1S/C14H14N2/c1-3-4-10-16-11-14(12(2)15-16)13-8-6-5-7-9-13/h1,5-9,11H,4,10H2,2H3
InChIKeyRBCMFQZUSCDQGB-UHFFFAOYSA-N
XLogP2.88
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.88
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-but-3-ynyl-3-methyl-4-phenylpyrazole?
The IUPAC name of 1-but-3-ynyl-3-methyl-4-phenylpyrazole (CID 86086789) is 1-but-3-ynyl-3-methyl-4-phenylpyrazole.
What is the SMILES notation for 1-but-3-ynyl-3-methyl-4-phenylpyrazole?
The canonical SMILES for 1-but-3-ynyl-3-methyl-4-phenylpyrazole is C#CCCn1cc(-c2ccccc2)c(C)n1.
What is the InChIKey of 1-but-3-ynyl-3-methyl-4-phenylpyrazole?
The InChIKey is RBCMFQZUSCDQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c1-3-4-10-16-11-14(12(2)15-16)13-8-6-5-7-9-13/h1,5-9,11H,4,10H2,2H3.
What are the key properties of 1-but-3-ynyl-3-methyl-4-phenylpyrazole?
1-but-3-ynyl-3-methyl-4-phenylpyrazole has a molecular weight of 210.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3-methyl-4-phenylpyrazole is sourced from PubChem (CID 86086789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).