benzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate

C19H17FN2O3 — CID 58368388

IUPACbenzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)c(=O)n(-c2ccc(F)cc2)n1C
InChIInChI=1S/C19H17FN2O3/c1-13-17(19(24)25-12-14-6-4-3-5-7-14)18(23)22(21(13)2)16-10-8-15(20)9-11-16/h3-11H,12H2,1-2H3
InChIKeyDDFNNJAUQSQZBG-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.98
Rot. Bonds4

About benzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate

benzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate (PubChem CID 58368388) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is benzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate
PubChem CID58368388
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Namebenzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)c(=O)n(-c2ccc(F)cc2)n1C
InChIInChI=1S/C19H17FN2O3/c1-13-17(19(24)25-12-14-6-4-3-5-7-14)18(23)22(21(13)2)16-10-8-15(20)9-11-16/h3-11H,12H2,1-2H3
InChIKeyDDFNNJAUQSQZBG-UHFFFAOYSA-N
XLogP2.98
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate?
The IUPAC name of benzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate (CID 58368388) is benzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate.
What is the SMILES notation for benzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate?
The canonical SMILES for benzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate is Cc1c(C(=O)OCc2ccccc2)c(=O)n(-c2ccc(F)cc2)n1C.
What is the InChIKey of benzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate?
The InChIKey is DDFNNJAUQSQZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-13-17(19(24)25-12-14-6-4-3-5-7-14)18(23)22(21(13)2)16-10-8-15(20)9-11-16/h3-11H,12H2,1-2H3.
What are the key properties of benzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate?
benzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate has a molecular weight of 340.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylate is sourced from PubChem (CID 58368388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).