1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate

C20H17F4N3O2 — CID 72722345

IUPAC1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate
SMILESCC(OC(=O)Nc1c(-c2ccccc2F)cnn1C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F4N3O2/c1-12(13-6-5-7-14(10-13)20(22,23)24)29-19(28)26-18-16(11-25-27(18)2)15-8-3-4-9-17(15)21/h3-12H,1-2H3,(H,26,28)
InChIKeyOAKHAHYHJDMNIE-UHFFFAOYSA-N
MW407.37 g/mol
LogP5.55
Rot. Bonds4

About 1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate

1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate (PubChem CID 72722345) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate
PubChem CID72722345
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate
SMILESCC(OC(=O)Nc1c(-c2ccccc2F)cnn1C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F4N3O2/c1-12(13-6-5-7-14(10-13)20(22,23)24)29-19(28)26-18-16(11-25-27(18)2)15-8-3-4-9-17(15)21/h3-12H,1-2H3,(H,26,28)
InChIKeyOAKHAHYHJDMNIE-UHFFFAOYSA-N
XLogP5.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.37
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate (CID 72722345) is 1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate is CC(OC(=O)Nc1c(-c2ccccc2F)cnn1C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate?
The InChIKey is OAKHAHYHJDMNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c1-12(13-6-5-7-14(10-13)20(22,23)24)29-19(28)26-18-16(11-25-27(18)2)15-8-3-4-9-17(15)21/h3-12H,1-2H3,(H,26,28).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate?
1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate has a molecular weight of 407.37 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]ethyl N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 72722345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).