methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate

C12H11ClN2O2 — CID 90030357

IUPACmethyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2[nH]ncc2Cl)c1
InChIInChI=1S/C12H11ClN2O2/c1-7-3-4-8(12(16)17-2)5-9(7)11-10(13)6-14-15-11/h3-6H,1-2H3,(H,14,15)
InChIKeyWNBGMYCKSMNJBT-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.83
Rot. Bonds2

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

methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate (PubChem CID 90030357) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate
PubChem CID90030357
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Namemethyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2[nH]ncc2Cl)c1
InChIInChI=1S/C12H11ClN2O2/c1-7-3-4-8(12(16)17-2)5-9(7)11-10(13)6-14-15-11/h3-6H,1-2H3,(H,14,15)
InChIKeyWNBGMYCKSMNJBT-UHFFFAOYSA-N
XLogP2.83
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate
CID 155312908
4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90033126
5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 159803881
methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate
CID 118695099
dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate
CID 175295146
methyl 3-(1H-indazole-7-carbonylamino)-4-methylbenzoate
CID 43048612
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide
CID 162134930
methyl 3-methyl-4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]benzoate
CID 63997003
methyl 4-[(4-methyl-1H-pyrazol-5-yl)sulfamoyl]benzoate
CID 115631180
2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid
CID 53228431
methyl 3-chloro-4-methylquinoline-6-carboxylate
CID 67961110

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate?
The IUPAC name of methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate (CID 90030357) is methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate?
The canonical SMILES for methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate is COC(=O)c1ccc(C)c(-c2[nH]ncc2Cl)c1.
What is the InChIKey of methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate?
The InChIKey is WNBGMYCKSMNJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7-3-4-8(12(16)17-2)5-9(7)11-10(13)6-14-15-11/h3-6H,1-2H3,(H,14,15).
What are the key properties of methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate?
methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate has a molecular weight of 250.69 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate is sourced from PubChem (CID 90030357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).