[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate

C16H17Cl3N2O2 — CID 42727401

IUPAC[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate
SMILESCC(C)(C)c1cc(OC(=O)CCCl)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H17Cl3N2O2/c1-16(2,3)13-9-14(23-15(22)6-7-17)21(20-13)10-4-5-11(18)12(19)8-10/h4-5,8-9H,6-7H2,1-3H3
InChIKeyXSDUGTARBXTULX-UHFFFAOYSA-N
MW375.68 g/mol
LogP5.01
Rot. Bonds4

About [3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate

[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate (PubChem CID 42727401) has the molecular formula C16H17Cl3N2O2 and a molecular weight of 375.68 g/mol. Its IUPAC name is [3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate.

Molecular Properties

Compound Name[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate
PubChem CID42727401
Molecular FormulaC16H17Cl3N2O2
Molecular Weight375.68 g/mol
Exact Mass374.04
IUPAC Name[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate
SMILESCC(C)(C)c1cc(OC(=O)CCCl)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H17Cl3N2O2/c1-16(2,3)13-9-14(23-15(22)6-7-17)21(20-13)10-4-5-11(18)12(19)8-10/h4-5,8-9H,6-7H2,1-3H3
InChIKeyXSDUGTARBXTULX-UHFFFAOYSA-N
XLogP5.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.68
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate
CID 42727096
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate
CID 42657995
[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate
CID 5034269
[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] benzoate
CID 1061693
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbutanamide
CID 42732791
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 42733461
ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate
CID 3524260
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)propanamide
CID 42733455
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 3884573
(3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate
CID 42726675
[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate
CID 42727573
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide
CID 3309201

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate?
The IUPAC name of [3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate (CID 42727401) is [3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate.
What is the SMILES notation for [3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate?
The canonical SMILES for [3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate is CC(C)(C)c1cc(OC(=O)CCCl)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of [3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate?
The InChIKey is XSDUGTARBXTULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl3N2O2/c1-16(2,3)13-9-14(23-15(22)6-7-17)21(20-13)10-4-5-11(18)12(19)8-10/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of [3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate?
[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate has a molecular weight of 375.68 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate is sourced from PubChem (CID 42727401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).