3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole

C19H16N2 — CID 5327638

IUPAC3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole
SMILESC#CCc1c(C)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H16N2/c1-3-10-18-15(2)20-21(17-13-8-5-9-14-17)19(18)16-11-6-4-7-12-16/h1,4-9,11-14H,10H2,2H3
InChIKeyKXQUASMFJMJOEJ-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.02
Rot. Bonds3

About 3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole

3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole (PubChem CID 5327638) has the molecular formula C19H16N2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole.

Molecular Properties

Compound Name3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole
PubChem CID5327638
Molecular FormulaC19H16N2
Molecular Weight272.35 g/mol
Exact Mass272.13
IUPAC Name3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole
SMILESC#CCc1c(C)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H16N2/c1-3-10-18-15(2)20-21(17-13-8-5-9-14-17)19(18)16-11-6-4-7-12-16/h1,4-9,11-14H,10H2,2H3
InChIKeyKXQUASMFJMJOEJ-UHFFFAOYSA-N
XLogP4.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.02
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 3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole?
The IUPAC name of 3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole (CID 5327638) is 3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole.
What is the SMILES notation for 3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole?
The canonical SMILES for 3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole is C#CCc1c(C)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole?
The InChIKey is KXQUASMFJMJOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2/c1-3-10-18-15(2)20-21(17-13-8-5-9-14-17)19(18)16-11-6-4-7-12-16/h1,4-9,11-14H,10H2,2H3.
What are the key properties of 3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole?
3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole has a molecular weight of 272.35 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,5-diphenyl-4-prop-2-ynylpyrazole is sourced from PubChem (CID 5327638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).