methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate

C11H9FN2O2 — CID 718672

IUPACmethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C11H9FN2O2/c1-16-11(15)10-6-9(13-14-10)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14)
InChIKeySJAHLWMIVWUWKH-UHFFFAOYSA-N
MW220.20 g/mol
LogP2.00
Rot. Bonds2

About methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate

methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 718672) has the molecular formula C11H9FN2O2 and a molecular weight of 220.20 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID718672
Molecular FormulaC11H9FN2O2
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Namemethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C11H9FN2O2/c1-16-11(15)10-6-9(13-14-10)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14)
InChIKeySJAHLWMIVWUWKH-UHFFFAOYSA-N
XLogP2.00
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513
methyl 2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate
CID 45030489
methyl 3-(3,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 154024628
methyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate
CID 121205064
N-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030480
methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate
CID 86930860
methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate
CID 45496305
methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 121205112
methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 82635283
methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 172639789
N-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030497

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate (CID 718672) is methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is SJAHLWMIVWUWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2/c1-16-11(15)10-6-9(13-14-10)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14).
What are the key properties of methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 220.20 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 718672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).