1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid

C15H14F2N2O3 — CID 135308991

IUPAC1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid
SMILESCCO/C=C/c1cn(Cc2c(F)cccc2F)nc1C(=O)O
InChIInChI=1S/C15H14F2N2O3/c1-2-22-7-6-10-8-19(18-14(10)15(20)21)9-11-12(16)4-3-5-13(11)17/h3-8H,2,9H2,1H3,(H,20,21)/b7-6+
InChIKeyUWYGPZPDVIEETP-VOTSOKGWSA-N
MW308.28 g/mol
LogP2.91
Rot. Bonds6

About 1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid

1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid (PubChem CID 135308991) has the molecular formula C15H14F2N2O3 and a molecular weight of 308.28 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid
PubChem CID135308991
Molecular FormulaC15H14F2N2O3
Molecular Weight308.28 g/mol
Exact Mass308.10
IUPAC Name1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid
SMILESCCO/C=C/c1cn(Cc2c(F)cccc2F)nc1C(=O)O
InChIInChI=1S/C15H14F2N2O3/c1-2-22-7-6-10-8-19(18-14(10)15(20)21)9-11-12(16)4-3-5-13(11)17/h3-8H,2,9H2,1H3,(H,20,21)/b7-6+
InChIKeyUWYGPZPDVIEETP-VOTSOKGWSA-N
XLogP2.91
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114930567
1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide
CID 168911226
ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
CID 166162225
1-tert-butyl-3-(2-ethoxyethenyl)pyrazole-4-carboxylic acid
CID 175585845
ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
CID 140938976
4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498650
ethyl 1-[(2-amino-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 81498624
ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 79970020
1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345696
1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 114933974
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19287405
1-(2,6-difluorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63953826

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid (CID 135308991) is 1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid is CCO/C=C/c1cn(Cc2c(F)cccc2F)nc1C(=O)O.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid?
The InChIKey is UWYGPZPDVIEETP-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H14F2N2O3/c1-2-22-7-6-10-8-19(18-14(10)15(20)21)9-11-12(16)4-3-5-13(11)17/h3-8H,2,9H2,1H3,(H,20,21)/b7-6+.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid?
1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid has a molecular weight of 308.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135308991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).