methyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate

C15H15N3O2 — CID 118270548

IUPACmethyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C#N)cc(-c2c(C)cnn2C)c1C
InChIInChI=1S/C15H15N3O2/c1-9-8-17-18(3)14(9)12-5-11(7-16)6-13(10(12)2)15(19)20-4/h5-6,8H,1-4H3
InChIKeyPSUUWNOCOKOMLQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.36
Rot. Bonds2

About methyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate

methyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate (PubChem CID 118270548) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate
PubChem CID118270548
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Namemethyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C#N)cc(-c2c(C)cnn2C)c1C
InChIInChI=1S/C15H15N3O2/c1-9-8-17-18(3)14(9)12-5-11(7-16)6-13(10(12)2)15(19)20-4/h5-6,8H,1-4H3
InChIKeyPSUUWNOCOKOMLQ-UHFFFAOYSA-N
XLogP2.36
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
3-(1,4-dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile
CID 167328969
methyl 5-(1,4-dimethylpyrazol-5-yl)-4-fluoropyridine-2-carboxylate
CID 118408814
methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate
CID 131493620
methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate
CID 131589844
methyl 5-cyano-3-methyl-2-(trifluoromethoxy)benzoate
CID 134649679
methyl 5-cyano-3-methyl-2-(trifluoromethyl)benzoate
CID 134648189
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate
CID 134646589
methyl 4-cyano-2-(2-methylphenyl)benzoate
CID 11615778
5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
CID 117100473

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate?
The IUPAC name of methyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate (CID 118270548) is methyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate.
What is the SMILES notation for methyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate?
The canonical SMILES for methyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate is COC(=O)c1cc(C#N)cc(-c2c(C)cnn2C)c1C.
What is the InChIKey of methyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate?
The InChIKey is PSUUWNOCOKOMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-9-8-17-18(3)14(9)12-5-11(7-16)6-13(10(12)2)15(19)20-4/h5-6,8H,1-4H3.
What are the key properties of methyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate?
methyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate has a molecular weight of 269.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-3-(1,4-dimethylpyrazol-5-yl)-2-methylbenzoate is sourced from PubChem (CID 118270548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).