methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate

C12H12N2O2 — CID 21023715

IUPACmethyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)[nH]n2)cc1
InChIInChI=1S/C12H12N2O2/c1-8-7-11(14-13-8)9-3-5-10(6-4-9)12(15)16-2/h3-7H,1-2H3,(H,13,14)
InChIKeyJSZFDAHUTIJOMH-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.17
Rot. Bonds2

About methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate

methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate (PubChem CID 21023715) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate
PubChem CID21023715
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)[nH]n2)cc1
InChIInChI=1S/C12H12N2O2/c1-8-7-11(14-13-8)9-3-5-10(6-4-9)12(15)16-2/h3-7H,1-2H3,(H,13,14)
InChIKeyJSZFDAHUTIJOMH-UHFFFAOYSA-N
XLogP2.17
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
CID 144790688
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644
methyl 3-methyl-2H-indazole-6-carboxylate
CID 22387979
3-(4-bromophenyl)-5-methyl-1H-pyrazole
CID 1487504
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
methyl 4-(2-methylpyrimidin-5-yl)benzoate
CID 90375403
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate?
The IUPAC name of methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate (CID 21023715) is methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate?
The canonical SMILES for methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate is COC(=O)c1ccc(-c2cc(C)[nH]n2)cc1.
What is the InChIKey of methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate?
The InChIKey is JSZFDAHUTIJOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-7-11(14-13-8)9-3-5-10(6-4-9)12(15)16-2/h3-7H,1-2H3,(H,13,14).
What are the key properties of methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate?
methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate has a molecular weight of 216.24 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate is sourced from PubChem (CID 21023715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).