methyl 2-(1H-pyrazol-5-ylmethyl)benzoate

C12H12N2O2 — CID 90720137

IUPACmethyl 2-(1H-pyrazol-5-ylmethyl)benzoate
SMILESCOC(=O)c1ccccc1Cc1ccn[nH]1
InChIInChI=1S/C12H12N2O2/c1-16-12(15)11-5-3-2-4-9(11)8-10-6-7-13-14-10/h2-7H,8H2,1H3,(H,13,14)
InChIKeyFYDIBCCHXDYMID-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.79
Rot. Bonds3

About methyl 2-(1H-pyrazol-5-ylmethyl)benzoate

methyl 2-(1H-pyrazol-5-ylmethyl)benzoate (PubChem CID 90720137) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 2-(1H-pyrazol-5-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1H-pyrazol-5-ylmethyl)benzoate
PubChem CID90720137
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl 2-(1H-pyrazol-5-ylmethyl)benzoate
SMILESCOC(=O)c1ccccc1Cc1ccn[nH]1
InChIInChI=1S/C12H12N2O2/c1-16-12(15)11-5-3-2-4-9(11)8-10-6-7-13-14-10/h2-7H,8H2,1H3,(H,13,14)
InChIKeyFYDIBCCHXDYMID-UHFFFAOYSA-N
XLogP1.79
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(1H-pyrazol-5-yl)acetate
CID 50989154
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-[[2-(2-methylbenzoyl)phenyl]methyl]benzoate
CID 10545389
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methane;methyl 2-propylbenzoate
CID 167647144
methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate
CID 92670407
methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate
CID 43680666
methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
CID 103952914
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-pyrazol-5-ylmethyl)benzoate?
The IUPAC name of methyl 2-(1H-pyrazol-5-ylmethyl)benzoate (CID 90720137) is methyl 2-(1H-pyrazol-5-ylmethyl)benzoate.
What is the SMILES notation for methyl 2-(1H-pyrazol-5-ylmethyl)benzoate?
The canonical SMILES for methyl 2-(1H-pyrazol-5-ylmethyl)benzoate is COC(=O)c1ccccc1Cc1ccn[nH]1.
What is the InChIKey of methyl 2-(1H-pyrazol-5-ylmethyl)benzoate?
The InChIKey is FYDIBCCHXDYMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-16-12(15)11-5-3-2-4-9(11)8-10-6-7-13-14-10/h2-7H,8H2,1H3,(H,13,14).
What are the key properties of methyl 2-(1H-pyrazol-5-ylmethyl)benzoate?
methyl 2-(1H-pyrazol-5-ylmethyl)benzoate has a molecular weight of 216.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-pyrazol-5-ylmethyl)benzoate is sourced from PubChem (CID 90720137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).