methyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate

C13H11ClN2O3 — CID 165461108

IUPACmethyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cl)c1Cn1ccc(C=O)n1
InChIInChI=1S/C13H11ClN2O3/c1-19-13(18)10-3-2-4-12(14)11(10)7-16-6-5-9(8-17)15-16/h2-6,8H,7H2,1H3
InChIKeyXGOAFAOSEQZYTN-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.18
Rot. Bonds4

About methyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate

methyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate (PubChem CID 165461108) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is methyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate
PubChem CID165461108
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Namemethyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cl)c1Cn1ccc(C=O)n1
InChIInChI=1S/C13H11ClN2O3/c1-19-13(18)10-3-2-4-12(14)11(10)7-16-6-5-9(8-17)15-16/h2-6,8H,7H2,1H3
InChIKeyXGOAFAOSEQZYTN-UHFFFAOYSA-N
XLogP2.18
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 5-fluoro-2-[(3-formylpyrazol-1-yl)methyl]benzoate
CID 165453019
methyl 3-chloro-2-[(4-methoxyphenyl)methyl]benzoate
CID 134964677
methyl 2-[(3-formyl-5-methylpyrazol-1-yl)methyl]-3-methoxybenzoate
CID 165460239
methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate
CID 159807682
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide
CID 19407145
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide
CID 19407129
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 3292150
methyl 1-formylimidazo[1,5-a]pyridine-8-carboxylate
CID 83832388
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19285747
2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504991

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate (CID 165461108) is methyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate is COC(=O)c1cccc(Cl)c1Cn1ccc(C=O)n1.
What is the InChIKey of methyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate?
The InChIKey is XGOAFAOSEQZYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-19-13(18)10-3-2-4-12(14)11(10)7-16-6-5-9(8-17)15-16/h2-6,8H,7H2,1H3.
What are the key properties of methyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate?
methyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate has a molecular weight of 278.70 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 165461108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).