methyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate

C14H14ClFN2O2 — CID 174371047

IUPACmethyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cc(C(C)C)c(Cl)cc2F)n[nH]1
InChIInChI=1S/C14H14ClFN2O2/c1-7(2)8-4-9(11(16)5-10(8)15)12-6-13(18-17-12)14(19)20-3/h4-7H,1-3H3,(H,17,18)
InChIKeyUHNOSOMEZRKGPT-UHFFFAOYSA-N
MW296.73 g/mol
LogP3.78
Rot. Bonds3

About methyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate

methyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate (PubChem CID 174371047) has the molecular formula C14H14ClFN2O2 and a molecular weight of 296.73 g/mol. Its IUPAC name is methyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate
PubChem CID174371047
Molecular FormulaC14H14ClFN2O2
Molecular Weight296.73 g/mol
Exact Mass296.07
IUPAC Namemethyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cc(C(C)C)c(Cl)cc2F)n[nH]1
InChIInChI=1S/C14H14ClFN2O2/c1-7(2)8-4-9(11(16)5-10(8)15)12-6-13(18-17-12)14(19)20-3/h4-7H,1-3H3,(H,17,18)
InChIKeyUHNOSOMEZRKGPT-UHFFFAOYSA-N
XLogP3.78
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate (CID 174371047) is methyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2cc(C(C)C)c(Cl)cc2F)n[nH]1.
What is the InChIKey of methyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is UHNOSOMEZRKGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2/c1-7(2)8-4-9(11(16)5-10(8)15)12-6-13(18-17-12)14(19)20-3/h4-7H,1-3H3,(H,17,18).
What are the key properties of methyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate?
methyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 296.73 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 174371047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).