[3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate

C17H19Cl4N3O3 — CID 118906072

IUPAC[3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate
SMILESCOc1ccc(-n2nc(C(C)(C)C)c(CC(Cl)(Cl)Cl)c2OC(N)=O)cc1Cl
InChIInChI=1S/C17H19Cl4N3O3/c1-16(2,3)13-10(8-17(19,20)21)14(27-15(22)25)24(23-13)9-5-6-12(26-4)11(18)7-9/h5-7H,8H2,1-4H3,(H2,22,25)
InChIKeyFWUJHZOTXOQSLZ-UHFFFAOYSA-N
MW455.17 g/mol
LogP5.20
Rot. Bonds4

About [3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate

[3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate (PubChem CID 118906072) has the molecular formula C17H19Cl4N3O3 and a molecular weight of 455.17 g/mol. Its IUPAC name is [3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate.

Molecular Properties

Compound Name[3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate
PubChem CID118906072
Molecular FormulaC17H19Cl4N3O3
Molecular Weight455.17 g/mol
Exact Mass453.02
IUPAC Name[3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate
SMILESCOc1ccc(-n2nc(C(C)(C)C)c(CC(Cl)(Cl)Cl)c2OC(N)=O)cc1Cl
InChIInChI=1S/C17H19Cl4N3O3/c1-16(2,3)13-10(8-17(19,20)21)14(27-15(22)25)24(23-13)9-5-6-12(26-4)11(18)7-9/h5-7H,8H2,1-4H3,(H2,22,25)
InChIKeyFWUJHZOTXOQSLZ-UHFFFAOYSA-N
XLogP5.20
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.17
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100786009
[1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 82091856
N-[[1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 84760406
[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]methanamine
CID 62737585
2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070392
[3-tert-butyl-1-(2-chlorophenyl)-5-methoxypyrazol-4-yl]methanamine
CID 117123555
3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol
CID 117123889
N-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]-3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 126478584
1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole
CID 94697073
1-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazoline-7-carbonyl]piperidine-4-carboxamide
CID 45495121
propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836336
1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82196646

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate?
The IUPAC name of [3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate (CID 118906072) is [3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate.
What is the SMILES notation for [3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate?
The canonical SMILES for [3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate is COc1ccc(-n2nc(C(C)(C)C)c(CC(Cl)(Cl)Cl)c2OC(N)=O)cc1Cl.
What is the InChIKey of [3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate?
The InChIKey is FWUJHZOTXOQSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl4N3O3/c1-16(2,3)13-10(8-17(19,20)21)14(27-15(22)25)24(23-13)9-5-6-12(26-4)11(18)7-9/h5-7H,8H2,1-4H3,(H2,22,25).
What are the key properties of [3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate?
[3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate has a molecular weight of 455.17 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate is sourced from PubChem (CID 118906072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).