[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate

C20H18Cl2N2O2 — CID 42726809

IUPAC[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
SMILESCC(C)(CCl)C(=O)Oc1cc(-c2ccccc2)nn1-c1ccccc1Cl
InChIInChI=1S/C20H18Cl2N2O2/c1-20(2,13-21)19(25)26-18-12-16(14-8-4-3-5-9-14)23-24(18)17-11-7-6-10-15(17)22/h3-12H,13H2,1-2H3
InChIKeyCPJRJWTXCOXTRP-UHFFFAOYSA-N
MW389.28 g/mol
LogP5.36
Rot. Bonds5

About [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate

[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate (PubChem CID 42726809) has the molecular formula C20H18Cl2N2O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
PubChem CID42726809
Molecular FormulaC20H18Cl2N2O2
Molecular Weight389.28 g/mol
Exact Mass388.07
IUPAC Name[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
SMILESCC(C)(CCl)C(=O)Oc1cc(-c2ccccc2)nn1-c1ccccc1Cl
InChIInChI=1S/C20H18Cl2N2O2/c1-20(2,13-21)19(25)26-18-12-16(14-8-4-3-5-9-14)23-24(18)17-11-7-6-10-15(17)22/h3-12H,13H2,1-2H3
InChIKeyCPJRJWTXCOXTRP-UHFFFAOYSA-N
XLogP5.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.28
LogP ≤ 55.36
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

[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
CID 42728052
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 2-fluorobenzoate
CID 1061617
N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 3515023
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7249326
1-(2-chlorophenyl)-N-(3-methylbutyl)-3-phenylpyrazole-5-carboxamide
CID 3565109
1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
CID 5094292
N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide
CID 42740898
[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 42726844
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate
CID 159209652
1-(2-chlorophenyl)-N-(4-fluorophenyl)-3-phenylpyrazole-5-carboxamide
CID 4298131
[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate
CID 42727912
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-methoxybenzoate
CID 1061733

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate?
The IUPAC name of [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate (CID 42726809) is [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate.
What is the SMILES notation for [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate?
The canonical SMILES for [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate is CC(C)(CCl)C(=O)Oc1cc(-c2ccccc2)nn1-c1ccccc1Cl.
What is the InChIKey of [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate?
The InChIKey is CPJRJWTXCOXTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2/c1-20(2,13-21)19(25)26-18-12-16(14-8-4-3-5-9-14)23-24(18)17-11-7-6-10-15(17)22/h3-12H,13H2,1-2H3.
What are the key properties of [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate?
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate has a molecular weight of 389.28 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate is sourced from PubChem (CID 42726809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).