methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate

C12H12N2O2 — CID 2060300

IUPACmethyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C12H12N2O2/c1-8-3-5-9(6-4-8)10-7-11(14-13-10)12(15)16-2/h3-7H,1-2H3,(H,13,14)
InChIKeyQQBASWCUEOBWNQ-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.17
Rot. Bonds2

About methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate

methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate (PubChem CID 2060300) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
PubChem CID2060300
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C12H12N2O2/c1-8-3-5-9(6-4-8)10-7-11(14-13-10)12(15)16-2/h3-7H,1-2H3,(H,13,14)
InChIKeyQQBASWCUEOBWNQ-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate (CID 2060300) is methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2ccc(C)cc2)n[nH]1.
What is the InChIKey of methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is QQBASWCUEOBWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-3-5-9(6-4-8)10-7-11(14-13-10)12(15)16-2/h3-7H,1-2H3,(H,13,14).
What are the key properties of methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate 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 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 2060300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).