[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate

C12H10F3N3O2 — CID 1476826

IUPAC[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate
SMILESCn1nc(OC(=O)Nc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C12H10F3N3O2/c1-18-9(12(13,14)15)7-10(17-18)20-11(19)16-8-5-3-2-4-6-8/h2-7H,1H3,(H,16,19)
InChIKeySEMVRGZREQOEHQ-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.05
Rot. Bonds2

About [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate

[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate (PubChem CID 1476826) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate
PubChem CID1476826
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate
SMILESCn1nc(OC(=O)Nc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C12H10F3N3O2/c1-18-9(12(13,14)15)7-10(17-18)20-11(19)16-8-5-3-2-4-6-8/h2-7H,1H3,(H,16,19)
InChIKeySEMVRGZREQOEHQ-UHFFFAOYSA-N
XLogP3.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate?
The IUPAC name of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate (CID 1476826) is [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate.
What is the SMILES notation for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate?
The canonical SMILES for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate is Cn1nc(OC(=O)Nc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate?
The InChIKey is SEMVRGZREQOEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-18-9(12(13,14)15)7-10(17-18)20-11(19)16-8-5-3-2-4-6-8/h2-7H,1H3,(H,16,19).
What are the key properties of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate?
[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate has a molecular weight of 285.23 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl] N-phenylcarbamate is sourced from PubChem (CID 1476826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).