[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate

C12H9ClF3N3O2 — CID 66760366

IUPAC[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate
SMILESNC(=O)OCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C12H9ClF3N3O2/c13-7-2-1-3-8(4-7)19-9(6-21-11(17)20)5-10(18-19)12(14,15)16/h1-5H,6H2,(H2,17,20)
InChIKeyXVRVQRIHOOHIOA-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.14
Rot. Bonds3

About [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate

[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate (PubChem CID 66760366) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate
PubChem CID66760366
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Name[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate
SMILESNC(=O)OCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C12H9ClF3N3O2/c13-7-2-1-3-8(4-7)19-9(6-21-11(17)20)5-10(18-19)12(14,15)16/h1-5H,6H2,(H2,17,20)
InChIKeyXVRVQRIHOOHIOA-UHFFFAOYSA-N
XLogP3.14
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate?
The IUPAC name of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate (CID 66760366) is [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate.
What is the SMILES notation for [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate?
The canonical SMILES for [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate is NC(=O)OCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate?
The InChIKey is XVRVQRIHOOHIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c13-7-2-1-3-8(4-7)19-9(6-21-11(17)20)5-10(18-19)12(14,15)16/h1-5H,6H2,(H2,17,20).
What are the key properties of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate?
[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate has a molecular weight of 319.67 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl carbamate is sourced from PubChem (CID 66760366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).