methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate

C11H9ClN2O2 — CID 129283677

IUPACmethyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate
SMILESCOC(=O)c1cc(-c2cn[nH]c2)ccc1Cl
InChIInChI=1S/C11H9ClN2O2/c1-16-11(15)9-4-7(2-3-10(9)12)8-5-13-14-6-8/h2-6H,1H3,(H,13,14)
InChIKeyWJOADBGDOMYWEC-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.52
Rot. Bonds2

About methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate

methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate (PubChem CID 129283677) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate
PubChem CID129283677
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Namemethyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate
SMILESCOC(=O)c1cc(-c2cn[nH]c2)ccc1Cl
InChIInChI=1S/C11H9ClN2O2/c1-16-11(15)9-4-7(2-3-10(9)12)8-5-13-14-6-8/h2-6H,1H3,(H,13,14)
InChIKeyWJOADBGDOMYWEC-UHFFFAOYSA-N
XLogP2.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-methylphenoxy)-5-(1H-pyrazol-4-yl)benzoate
CID 155459433
2-chloro-N-cyclopropyl-5-(1H-pyrazol-4-yl)benzamide
CID 129283620
methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate
CID 58818175
methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate
CID 167496125
4-(4-chloro-3-methoxycarbonylphenyl)-2-hydroxybenzoic acid
CID 53228500
2-(methylamino)-5-(1H-pyrazol-4-yl)benzamide
CID 134387946
2-chloro-5-(1H-pyrazol-4-yl)benzaldehyde
CID 153387709
1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 163819871
4-(4-chloro-3-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228513
methyl 2-(1H-pyrazol-4-yl)pyridine-4-carboxylate
CID 170171280
methyl 6-(1H-pyrazol-4-yl)pyridine-3-carboxylate
CID 126673838
methyl 2-chloro-5-(3-hydroxy-2-pyridinyl)benzoate
CID 53218200

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate?
The IUPAC name of methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate (CID 129283677) is methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate?
The canonical SMILES for methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate is COC(=O)c1cc(-c2cn[nH]c2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate?
The InChIKey is WJOADBGDOMYWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-16-11(15)9-4-7(2-3-10(9)12)8-5-13-14-6-8/h2-6H,1H3,(H,13,14).
What are the key properties of methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate?
methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate has a molecular weight of 236.66 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate is sourced from PubChem (CID 129283677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).