methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate

C13H13FN2O2 — CID 130267404

IUPACmethyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2)cc1C
InChIInChI=1S/C13H13FN2O2/c1-9-7-16(15-12(9)13(17)18-2)8-10-3-5-11(14)6-4-10/h3-7H,8H2,1-2H3
InChIKeyNSFQLTQMKZKSPK-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.17
Rot. Bonds3

About methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate

methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate (PubChem CID 130267404) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate
PubChem CID130267404
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Namemethyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2)cc1C
InChIInChI=1S/C13H13FN2O2/c1-9-7-16(15-12(9)13(17)18-2)8-10-3-5-11(14)6-4-10/h3-7H,8H2,1-2H3
InChIKeyNSFQLTQMKZKSPK-UHFFFAOYSA-N
XLogP2.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
1-[(4-fluorophenyl)methyl]-3-iodo-4-methylpyrazole
CID 79787093
methyl 4-amino-1-[(3,4-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344636
methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 125461575
methyl 4-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]benzoate
CID 19285180
methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 102809042
1-[(4-fluorophenyl)methyl]-3-methyl-4-nitropyrazole
CID 75500187
methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate
CID 154672739
methyl 5-amino-2-ethyl-1-[(4-fluorophenyl)methyl]imidazole-4-carboxylate
CID 103544322
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
methyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344394
methyl 5-amino-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate
CID 103544587

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate (CID 130267404) is methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate is COC(=O)c1nn(Cc2ccc(F)cc2)cc1C.
What is the InChIKey of methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate?
The InChIKey is NSFQLTQMKZKSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-9-7-16(15-12(9)13(17)18-2)8-10-3-5-11(14)6-4-10/h3-7H,8H2,1-2H3.
What are the key properties of methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate?
methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate has a molecular weight of 248.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 130267404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).