(4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate

C13H13FN2O2 — CID 75484648

IUPAC(4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate
SMILESCc1cc(F)ccc1COC(=O)c1cnn(C)c1
InChIInChI=1S/C13H13FN2O2/c1-9-5-12(14)4-3-10(9)8-18-13(17)11-6-15-16(2)7-11/h3-7H,8H2,1-2H3
InChIKeyDHNKJTYLYLXMAL-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.22
Rot. Bonds3

About (4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate

(4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate (PubChem CID 75484648) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate
PubChem CID75484648
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name(4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate
SMILESCc1cc(F)ccc1COC(=O)c1cnn(C)c1
InChIInChI=1S/C13H13FN2O2/c1-9-5-12(14)4-3-10(9)8-18-13(17)11-6-15-16(2)7-11/h3-7H,8H2,1-2H3
InChIKeyDHNKJTYLYLXMAL-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone
CID 114347242
(4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 114348589
[2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425854
(4-fluoro-2-methylphenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 114348591
3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate
CID 55425736
(4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate
CID 55425804
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-methylpyrazole-4-carboxylate
CID 18122654
(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706195
(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 114348605
(4-fluoro-2-methylphenyl)methyl cyclobutanecarboxylate
CID 151248116
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylpyrazole-4-carboxylate
CID 40767451
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 71856953

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate?
The IUPAC name of (4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate (CID 75484648) is (4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for (4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate is Cc1cc(F)ccc1COC(=O)c1cnn(C)c1.
What is the InChIKey of (4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate?
The InChIKey is DHNKJTYLYLXMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-9-5-12(14)4-3-10(9)8-18-13(17)11-6-15-16(2)7-11/h3-7H,8H2,1-2H3.
What are the key properties of (4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate?
(4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate has a molecular weight of 248.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 75484648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).