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

C34H39F2N6O5+ — CID 159731321

IUPACethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C)nn1Cc1ccccc1F.CCOC(=O)c1cc(C)[n+](Cc2ccccc2F)[nH]1.CCOC(=O)c1cc(C)[nH]n1
InChIInChI=1S/C14H15FN2O2.C13H13FN2O.C7H10N2O2/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)/p+1
InChIKeyYGUMTWXXCIDMQG-UHFFFAOYSA-O
MW649.72 g/mol
LogP5.45
Rot. Bonds9

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

ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone (PubChem CID 159731321) has the molecular formula C34H39F2N6O5+ and a molecular weight of 649.72 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Nameethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone
PubChem CID159731321
Molecular FormulaC34H39F2N6O5+
Molecular Weight649.72 g/mol
Exact Mass649.29
IUPAC Nameethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C)nn1Cc1ccccc1F.CCOC(=O)c1cc(C)[n+](Cc2ccccc2F)[nH]1.CCOC(=O)c1cc(C)[nH]n1
InChIInChI=1S/C14H15FN2O2.C13H13FN2O.C7H10N2O2/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)/p+1
InChIKeyYGUMTWXXCIDMQG-UHFFFAOYSA-O
XLogP5.45
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.72
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone?
The IUPAC name of ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone (CID 159731321) is ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone.
What is the SMILES notation for ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone?
The canonical SMILES for ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone is CC(=O)c1cc(C)nn1Cc1ccccc1F.CCOC(=O)c1cc(C)[n+](Cc2ccccc2F)[nH]1.CCOC(=O)c1cc(C)[nH]n1.
What is the InChIKey of ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone?
The InChIKey is YGUMTWXXCIDMQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15FN2O2.C13H13FN2O.C7H10N2O2/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)/p+1.
What are the key properties of ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone?
ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone has a molecular weight of 649.72 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone is sourced from PubChem (CID 159731321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).