[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate

C17H21ClN2O2 — CID 42727215

IUPAC[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate
SMILESCC(C)c1cc(OC(=O)C(C)(C)C)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H21ClN2O2/c1-11(2)14-10-15(22-16(21)17(3,4)5)20(19-14)13-8-6-7-12(18)9-13/h6-11H,1-5H3
InChIKeyPJSYDMRWNXVTAP-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.60
Rot. Bonds3

About [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate

[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate (PubChem CID 42727215) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate
PubChem CID42727215
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate
SMILESCC(C)c1cc(OC(=O)C(C)(C)C)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H21ClN2O2/c1-11(2)14-10-15(22-16(21)17(3,4)5)20(19-14)13-8-6-7-12(18)9-13/h6-11H,1-5H3
InChIKeyPJSYDMRWNXVTAP-UHFFFAOYSA-N
XLogP4.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate
CID 42727225
[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate
CID 42728026
[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate
CID 4538299
5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile
CID 63788951
methyl 2-[[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]acetate
CID 52570392
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanol
CID 66437016
[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate
CID 42727401
[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate
CID 42727061
[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate
CID 42726829
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
CID 89364818
[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate
CID 42727058
1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole
CID 58261034

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate (CID 42727215) is [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate is CC(C)c1cc(OC(=O)C(C)(C)C)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate?
The InChIKey is PJSYDMRWNXVTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-11(2)14-10-15(22-16(21)17(3,4)5)20(19-14)13-8-6-7-12(18)9-13/h6-11H,1-5H3.
What are the key properties of [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate?
[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate has a molecular weight of 320.82 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 42727215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).