[2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C20H16ClFN2O3 — CID 7914175

IUPAC[2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)c1ccccc1F
InChIInChI=1S/C20H16ClFN2O3/c1-13-18(19(21)24(23-13)11-14-7-3-2-4-8-14)20(26)27-12-17(25)15-9-5-6-10-16(15)22/h2-10H,11-12H2,1H3
InChIKeyJZOPFTMRVXPBFM-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.07
Rot. Bonds6

About [2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 7914175) has the molecular formula C20H16ClFN2O3 and a molecular weight of 386.81 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID7914175
Molecular FormulaC20H16ClFN2O3
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name[2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)c1ccccc1F
InChIInChI=1S/C20H16ClFN2O3/c1-13-18(19(21)24(23-13)11-14-7-3-2-4-8-14)20(26)27-12-17(25)15-9-5-6-10-16(15)22/h2-10H,11-12H2,1H3
InChIKeyJZOPFTMRVXPBFM-UHFFFAOYSA-N
XLogP4.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 7914175) is [2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)c1ccccc1F.
What is the InChIKey of [2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is JZOPFTMRVXPBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3/c1-13-18(19(21)24(23-13)11-14-7-3-2-4-8-14)20(26)27-12-17(25)15-9-5-6-10-16(15)22/h2-10H,11-12H2,1H3.
What are the key properties of [2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 386.81 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 7914175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).