ethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane

C35H42F2N6O5 — CID 160711120

IUPACethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane
SMILESC.CC(=O)c1cc(C)nn1Cc1ccccc1F.CCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1cc(C)n(Cc2ccccc2F)n1
InChIInChI=1S/C14H15FN2O2.C13H13FN2O.C7H10N2O2.CH4/c1-3-19-14(18)13-8-10(2)17(16-13)9-11-6-4-5-7-12(11)15;1-9-7-13(10(2)17)16(15-9)8-11-5-3-4-6-12(11)14;1-3-11-7(10)6-4-5(2)8-9-6;/h4-8H,3,9H2,1-2H3;3-7H,8H2,1-2H3;4H,3H2,1-2H3,(H,8,9);1H4
InChIKeyRRWILDRWZHUDJO-UHFFFAOYSA-N
MW664.75 g/mol
LogP6.67
Rot. Bonds9

About ethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane

ethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane (PubChem CID 160711120) has the molecular formula C35H42F2N6O5 and a molecular weight of 664.75 g/mol. Its IUPAC name is ethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane.

Molecular Properties

Compound Nameethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane
PubChem CID160711120
Molecular FormulaC35H42F2N6O5
Molecular Weight664.75 g/mol
Exact Mass664.32
IUPAC Nameethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane
SMILESC.CC(=O)c1cc(C)nn1Cc1ccccc1F.CCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1cc(C)n(Cc2ccccc2F)n1
InChIInChI=1S/C14H15FN2O2.C13H13FN2O.C7H10N2O2.CH4/c1-3-19-14(18)13-8-10(2)17(16-13)9-11-6-4-5-7-12(11)15;1-9-7-13(10(2)17)16(15-9)8-11-5-3-4-6-12(11)14;1-3-11-7(10)6-4-5(2)8-9-6;/h4-8H,3,9H2,1-2H3;3-7H,8H2,1-2H3;4H,3H2,1-2H3,(H,8,9);1H4
InChIKeyRRWILDRWZHUDJO-UHFFFAOYSA-N
XLogP6.67
TPSA133.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Ethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 123165177
5-[[1-(Cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 126504096
3-[3-Ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate
CID 129034804
5-[[1-[(3,4-Difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 134417460
5-[[1-[(2,5-Difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid
CID 134417462
5-[[1-[(3,5-Difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid
CID 138742338
Ethyl 1-(2-aminoethyl)-3-ethyl-4-[(4-fluorophenyl)methyl]pyrazole-5-carboxylate;ethyl 1-(2-aminoethyl)-5-ethyl-4-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;2,2,2-trifluoroacetaldehyde
CID 161738990
ethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid
CID 175870414
ethyl 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid
CID 175870429
ethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate
CID 175889472
ethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26227711
ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate
CID 140699868

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane?
The IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane (CID 160711120) is ethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane.
What is the SMILES notation for ethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane?
The canonical SMILES for ethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane is C.CC(=O)c1cc(C)nn1Cc1ccccc1F.CCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1cc(C)n(Cc2ccccc2F)n1.
What is the InChIKey of ethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane?
The InChIKey is RRWILDRWZHUDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2.C13H13FN2O.C7H10N2O2.CH4/c1-3-19-14(18)13-8-10(2)17(16-13)9-11-6-4-5-7-12(11)15;1-9-7-13(10(2)17)16(15-9)8-11-5-3-4-6-12(11)14;1-3-11-7(10)6-4-5(2)8-9-6;/h4-8H,3,9H2,1-2H3;3-7H,8H2,1-2H3;4H,3H2,1-2H3,(H,8,9);1H4.
What are the key properties of ethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane?
ethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane has a molecular weight of 664.75 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane is sourced from PubChem (CID 160711120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).