methyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate

C13H12ClFN2O2 — CID 170977529

IUPACmethyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2F)nn1CCCl
InChIInChI=1S/C13H12ClFN2O2/c1-19-13(18)12-8-11(16-17(12)7-6-14)9-4-2-3-5-10(9)15/h2-5,8H,6-7H2,1H3
InChIKeyMLNTUIJOQWONLX-UHFFFAOYSA-N
MW282.70 g/mol
LogP2.71
Rot. Bonds4

About methyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate

methyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate (PubChem CID 170977529) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is methyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate
PubChem CID170977529
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Namemethyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2F)nn1CCCl
InChIInChI=1S/C13H12ClFN2O2/c1-19-13(18)12-8-11(16-17(12)7-6-14)9-4-2-3-5-10(9)15/h2-5,8H,6-7H2,1H3
InChIKeyMLNTUIJOQWONLX-UHFFFAOYSA-N
XLogP2.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916146
N-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 812295
methyl 13-cyclopropyl-4-(2-fluorophenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 19916172
N-[(2R)-butan-2-yl]-3-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 7412332
5-chloro-3-(2-fluorophenyl)-1-methylpyrazole
CID 84678019
N-(1,2-diphenylethyl)-3-(2-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 5021989
1-(3-chlorophenyl)-3-(2-fluorophenyl)-N-propan-2-ylpyrazole-5-carboxamide
CID 4006120
[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]methanol
CID 115093183
N-butan-2-yl-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide
CID 42754822
methyl 6-(2-fluorophenyl)pyrazine-2-carboxylate
CID 167450752
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(2-fluorophenyl)pyrazole-5-carboxamide
CID 121253134
2-(4-chlorophenyl)-5-(2-fluorophenyl)-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 42877638

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate (CID 170977529) is methyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate is COC(=O)c1cc(-c2ccccc2F)nn1CCCl.
What is the InChIKey of methyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate?
The InChIKey is MLNTUIJOQWONLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-19-13(18)12-8-11(16-17(12)7-6-14)9-4-2-3-5-10(9)15/h2-5,8H,6-7H2,1H3.
What are the key properties of methyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate?
methyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate has a molecular weight of 282.70 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloroethyl)-3-(2-fluorophenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 170977529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).