2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate

C12H10Cl3N3O2 — CID 86245202

IUPAC2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate
SMILESO=C(Nc1ccc(-n2cccn2)cc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H10Cl3N3O2/c13-12(14,15)8-20-11(19)17-9-2-4-10(5-3-9)18-7-1-6-16-18/h1-7H,8H2,(H,17,19)
InChIKeyJZKHAMAJVJXMBQ-UHFFFAOYSA-N
MW334.59 g/mol
LogP3.79
Rot. Bonds3

About 2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate

2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate (PubChem CID 86245202) has the molecular formula C12H10Cl3N3O2 and a molecular weight of 334.59 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate
PubChem CID86245202
Molecular FormulaC12H10Cl3N3O2
Molecular Weight334.59 g/mol
Exact Mass332.98
IUPAC Name2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate
SMILESO=C(Nc1ccc(-n2cccn2)cc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H10Cl3N3O2/c13-12(14,15)8-20-11(19)17-9-2-4-10(5-3-9)18-7-1-6-16-18/h1-7H,8H2,(H,17,19)
InChIKeyJZKHAMAJVJXMBQ-UHFFFAOYSA-N
XLogP3.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl N-(3-pyrazol-1-ylphenyl)carbamate
CID 47089503
(2S,3S)-2-amino-3-methyl-N-(4-pyrazol-1-ylphenyl)pentanamide
CID 61180755
2,2,2-trifluoroethyl N-(6-pyrazol-1-yl-3-pyridinyl)carbamate
CID 65168775
2-chloro-N-(4-pyrazol-1-ylphenyl)propanamide
CID 43697897
(2R)-2-amino-N-(4-pyrazol-1-ylphenyl)propanamide
CID 78971911
N-(4-pyrazol-1-ylphenyl)pyridine-2-carboxamide
CID 35275358
3-amino-2-methyl-N-(4-pyrazol-1-ylphenyl)propanamide
CID 62671376
(2S)-2-amino-3,3-dimethyl-N-(4-pyrazol-1-ylphenyl)butanamide
CID 61177988
3-chloro-2-methyl-N-(4-pyrazol-1-ylphenyl)propanamide
CID 62726808
7-amino-N-(4-pyrazol-1-ylphenyl)heptanamide
CID 43704126
3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid
CID 64895291
ethyl N-(3-pyrazol-1-ylphenyl)carbamate
CID 61061847

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate (CID 86245202) is 2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate is O=C(Nc1ccc(-n2cccn2)cc1)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate?
The InChIKey is JZKHAMAJVJXMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3N3O2/c13-12(14,15)8-20-11(19)17-9-2-4-10(5-3-9)18-7-1-6-16-18/h1-7H,8H2,(H,17,19).
What are the key properties of 2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate?
2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate has a molecular weight of 334.59 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate is sourced from PubChem (CID 86245202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).