methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate

C15H16N2O2 — CID 64778175

IUPACmethyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc(C3CC3)n2)cc1
InChIInChI=1S/C15H16N2O2/c1-19-15(18)13-4-2-11(3-5-13)10-17-9-8-14(16-17)12-6-7-12/h2-5,8-9,12H,6-7,10H2,1H3
InChIKeyCULOYOUAUBYXPK-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.60
Rot. Bonds4

About methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate

methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate (PubChem CID 64778175) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate
PubChem CID64778175
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Namemethyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc(C3CC3)n2)cc1
InChIInChI=1S/C15H16N2O2/c1-19-15(18)13-4-2-11(3-5-13)10-17-9-8-14(16-17)12-6-7-12/h2-5,8-9,12H,6-7,10H2,1H3
InChIKeyCULOYOUAUBYXPK-UHFFFAOYSA-N
XLogP2.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate (CID 64778175) is methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2ccc(C3CC3)n2)cc1.
What is the InChIKey of methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate?
The InChIKey is CULOYOUAUBYXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-19-15(18)13-4-2-11(3-5-13)10-17-9-8-14(16-17)12-6-7-12/h2-5,8-9,12H,6-7,10H2,1H3.
What are the key properties of methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate?
methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate has a molecular weight of 256.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 64778175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).