ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate

C16H15ClF2N2O3 — CID 140938976

IUPACethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2c(F)cccc2F)c(Cl)c1C=COC
InChIInChI=1S/C16H15ClF2N2O3/c1-3-24-16(22)14-10(7-8-23-2)15(17)21(20-14)9-11-12(18)5-4-6-13(11)19/h4-8H,3,9H2,1-2H3
InChIKeyMHPOVRHLZKUQSJ-UHFFFAOYSA-N
MW356.76 g/mol
LogP3.66
Rot. Bonds6

About ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate

ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate (PubChem CID 140938976) has the molecular formula C16H15ClF2N2O3 and a molecular weight of 356.76 g/mol. Its IUPAC name is ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
PubChem CID140938976
Molecular FormulaC16H15ClF2N2O3
Molecular Weight356.76 g/mol
Exact Mass356.07
IUPAC Nameethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2c(F)cccc2F)c(Cl)c1C=COC
InChIInChI=1S/C16H15ClF2N2O3/c1-3-24-16(22)14-10(7-8-23-2)15(17)21(20-14)9-11-12(18)5-4-6-13(11)19/h4-8H,3,9H2,1-2H3
InChIKeyMHPOVRHLZKUQSJ-UHFFFAOYSA-N
XLogP3.66
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
CID 166162225
ethyl 5-chloro-1-[(2,4-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
CID 166162188
ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate
CID 156648670
ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate
CID 175092016
prop-2-enyl 1-[(2,6-difluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103114503
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)-4-[(Z)-prop-1-enyl]pyrazole-3-carboxylate
CID 142830380
ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate
CID 175407542
ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 79970020
ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
CID 100785113
ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate
CID 155290443
ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate
CID 142879522
5-chloro-4-[2-(1,1-difluorobutan-2-ylamino)ethyl]-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 166162186

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate (CID 140938976) is ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(Cc2c(F)cccc2F)c(Cl)c1C=COC.
What is the InChIKey of ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate?
The InChIKey is MHPOVRHLZKUQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N2O3/c1-3-24-16(22)14-10(7-8-23-2)15(17)21(20-14)9-11-12(18)5-4-6-13(11)19/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate?
ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate has a molecular weight of 356.76 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 140938976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).