methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate

C14H16N2O2 — CID 50888948

IUPACmethyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2nc(C)c(C)c2C)c1
InChIInChI=1S/C14H16N2O2/c1-9-10(2)15-16(11(9)3)13-7-5-6-12(8-13)14(17)18-4/h5-8H,1-4H3
InChIKeyCTBWALAGOUVOQC-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.58
Rot. Bonds2

About methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate

methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate (PubChem CID 50888948) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
PubChem CID50888948
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2nc(C)c(C)c2C)c1
InChIInChI=1S/C14H16N2O2/c1-9-10(2)15-16(11(9)3)13-7-5-6-12(8-13)14(17)18-4/h5-8H,1-4H3
InChIKeyCTBWALAGOUVOQC-UHFFFAOYSA-N
XLogP2.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760298
methyl 3-(4,5-dimethylimidazol-1-yl)benzoate
CID 71378704
methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311141
methyl 3-(3,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoate
CID 82585693
1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 82361886
methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate
CID 34067313
methyl 3-(4-methylimidazol-1-yl)benzoate
CID 22224935
methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate
CID 56693895
propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760299
(4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888431
CID 70265363
CID 70265363
CID 159558349
CID 159558349

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate?
The IUPAC name of methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate (CID 50888948) is methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate?
The canonical SMILES for methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate is COC(=O)c1cccc(-n2nc(C)c(C)c2C)c1.
What is the InChIKey of methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate?
The InChIKey is CTBWALAGOUVOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9-10(2)15-16(11(9)3)13-7-5-6-12(8-13)14(17)18-4/h5-8H,1-4H3.
What are the key properties of methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate?
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate has a molecular weight of 244.29 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 50888948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).