cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate

C14H12FN3O2 — CID 27540953

IUPACcyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC#N
InChIInChI=1S/C14H12FN3O2/c1-9-13(14(19)20-8-7-16)10(2)18(17-9)12-5-3-11(15)4-6-12/h3-6H,8H2,1-2H3
InChIKeyCJKPOAOOVHUNAB-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.31
Rot. Bonds3

About cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate

cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 27540953) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
PubChem CID27540953
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Namecyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC#N
InChIInChI=1S/C14H12FN3O2/c1-9-13(14(19)20-8-7-16)10(2)18(17-9)12-5-3-11(15)4-6-12/h3-6H,8H2,1-2H3
InChIKeyCJKPOAOOVHUNAB-UHFFFAOYSA-N
XLogP2.31
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 27541125
(3,3-dimethyl-2-oxobutyl) 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691012
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 32928867
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 33067591
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 35279160
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 55380088
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 55450287
1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119502383
1-(4-fluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 29354852
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55961636
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402164
1-(4-fluorophenyl)-3,5-dimethyl-N-pyridin-4-ylpyrazole-4-carboxamide
CID 25336520

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate (CID 27540953) is cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC#N.
What is the InChIKey of cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is CJKPOAOOVHUNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c1-9-13(14(19)20-8-7-16)10(2)18(17-9)12-5-3-11(15)4-6-12/h3-6H,8H2,1-2H3.
What are the key properties of cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 273.27 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 27540953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).