methyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate

C21H12ClF5N4O3 — CID 88850101

IUPACmethyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate
SMILESCOC(=O)Nc1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cccc(F)c2)c1C(F)(F)F
InChIInChI=1S/C21H12ClF5N4O3/c1-33-20(32)29-17-16(15-13(22)6-3-7-14(15)24)30-34-18(17)12-9-28-31(19(12)21(25,26)27)11-5-2-4-10(23)8-11/h2-9H,1H3,(H,29,32)
InChIKeyFVSYWVYRCLPPGK-UHFFFAOYSA-N
MW498.80 g/mol
LogP6.32
Rot. Bonds4

About methyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate

methyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate (PubChem CID 88850101) has the molecular formula C21H12ClF5N4O3 and a molecular weight of 498.80 g/mol. Its IUPAC name is methyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate
PubChem CID88850101
Molecular FormulaC21H12ClF5N4O3
Molecular Weight498.80 g/mol
Exact Mass498.05
IUPAC Namemethyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate
SMILESCOC(=O)Nc1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cccc(F)c2)c1C(F)(F)F
InChIInChI=1S/C21H12ClF5N4O3/c1-33-20(32)29-17-16(15-13(22)6-3-7-14(15)24)30-34-18(17)12-9-28-31(19(12)21(25,26)27)11-5-2-4-10(23)8-11/h2-9H,1H3,(H,29,32)
InChIKeyFVSYWVYRCLPPGK-UHFFFAOYSA-N
XLogP6.32
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.80
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of methyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate (CID 88850101) is methyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for methyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate is COC(=O)Nc1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2cccc(F)c2)c1C(F)(F)F.
What is the InChIKey of methyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is FVSYWVYRCLPPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF5N4O3/c1-33-20(32)29-17-16(15-13(22)6-3-7-14(15)24)30-34-18(17)12-9-28-31(19(12)21(25,26)27)11-5-2-4-10(23)8-11/h2-9H,1H3,(H,29,32).
What are the key properties of methyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate?
methyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 498.80 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 88850101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).