1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

C18H18N2O2 — CID 102560813

IUPAC1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESC#CC(OC(=O)c1ccc(-n2nc(C)cc2C)cc1)C1CC1
InChIInChI=1S/C18H18N2O2/c1-4-17(14-5-6-14)22-18(21)15-7-9-16(10-8-15)20-13(3)11-12(2)19-20/h1,7-11,14,17H,5-6H2,2-3H3
InChIKeyAONQUMCSMXPGRE-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.06
Rot. Bonds4

About 1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 102560813) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID102560813
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESC#CC(OC(=O)c1ccc(-n2nc(C)cc2C)cc1)C1CC1
InChIInChI=1S/C18H18N2O2/c1-4-17(14-5-6-14)22-18(21)15-7-9-16(10-8-15)20-13(3)11-12(2)19-20/h1,7-11,14,17H,5-6H2,2-3H3
InChIKeyAONQUMCSMXPGRE-UHFFFAOYSA-N
XLogP3.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of 1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 102560813) is 1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for 1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for 1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is C#CC(OC(=O)c1ccc(-n2nc(C)cc2C)cc1)C1CC1.
What is the InChIKey of 1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is AONQUMCSMXPGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-4-17(14-5-6-14)22-18(21)15-7-9-16(10-8-15)20-13(3)11-12(2)19-20/h1,7-11,14,17H,5-6H2,2-3H3.
What are the key properties of 1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 294.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 102560813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).