[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid

C12H9ClF3N3O2 — CID 67498710

IUPAC[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C12H9ClF3N3O2/c1-18(11(20)21)10-6-9(12(14,15)16)17-19(10)8-4-2-3-7(13)5-8/h2-6H,1H3,(H,20,21)
InChIKeyISIKBNXDSQTOLB-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.66
Rot. Bonds2

About [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid

[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid (PubChem CID 67498710) 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]-methylcarbamic acid.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid
PubChem CID67498710
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Name[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C12H9ClF3N3O2/c1-18(11(20)21)10-6-9(12(14,15)16)17-19(10)8-4-2-3-7(13)5-8/h2-6H,1H3,(H,20,21)
InChIKeyISIKBNXDSQTOLB-UHFFFAOYSA-N
XLogP3.66
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid?
The IUPAC name of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid (CID 67498710) is [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid.
What is the SMILES notation for [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid?
The canonical SMILES for [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid is CN(C(=O)O)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid?
The InChIKey is ISIKBNXDSQTOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c1-18(11(20)21)10-6-9(12(14,15)16)17-19(10)8-4-2-3-7(13)5-8/h2-6H,1H3,(H,20,21).
What are the key properties of [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid?
[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid has a molecular weight of 319.67 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid is sourced from PubChem (CID 67498710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).