[1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate

C20H10Cl2F9N3O2 — CID 87446106

IUPAC[1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Oc1cnn(-c2cc(Cl)ccc2Cl)c1C(F)(F)F
InChIInChI=1S/C20H10Cl2F9N3O2/c21-12-1-2-13(22)14(6-12)34-16(20(29,30)31)15(8-33-34)36-17(35)32-7-9-3-10(18(23,24)25)5-11(4-9)19(26,27)28/h1-6,8H,7H2,(H,32,35)
InChIKeyKFGVOCBOJYOADC-UHFFFAOYSA-N
MW566.21 g/mol
LogP7.52
Rot. Bonds4

About [1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate

[1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 87446106) has the molecular formula C20H10Cl2F9N3O2 and a molecular weight of 566.21 g/mol. Its IUPAC name is [1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID87446106
Molecular FormulaC20H10Cl2F9N3O2
Molecular Weight566.21 g/mol
Exact Mass565.00
IUPAC Name[1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Oc1cnn(-c2cc(Cl)ccc2Cl)c1C(F)(F)F
InChIInChI=1S/C20H10Cl2F9N3O2/c21-12-1-2-13(22)14(6-12)34-16(20(29,30)31)15(8-33-34)36-17(35)32-7-9-3-10(18(23,24)25)5-11(4-9)19(26,27)28/h1-6,8H,7H2,(H,32,35)
InChIKeyKFGVOCBOJYOADC-UHFFFAOYSA-N
XLogP7.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.21
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of [1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate (CID 87446106) is [1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for [1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for [1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Oc1cnn(-c2cc(Cl)ccc2Cl)c1C(F)(F)F.
What is the InChIKey of [1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is KFGVOCBOJYOADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2F9N3O2/c21-12-1-2-13(22)14(6-12)34-16(20(29,30)31)15(8-33-34)36-17(35)32-7-9-3-10(18(23,24)25)5-11(4-9)19(26,27)28/h1-6,8H,7H2,(H,32,35).
What are the key properties of [1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
[1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 566.21 g/mol, XLogP of 7.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 87446106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).