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

C18H23ClN2O2 — CID 42727912

IUPAC[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate
SMILESCCCCCC(=O)Oc1cc(C(C)C)nn1-c1ccccc1Cl
InChIInChI=1S/C18H23ClN2O2/c1-4-5-6-11-18(22)23-17-12-15(13(2)3)20-21(17)16-10-8-7-9-14(16)19/h7-10,12-13H,4-6,11H2,1-3H3
InChIKeyQJVRJWMWGRZXAA-UHFFFAOYSA-N
MW334.85 g/mol
LogP5.13
Rot. Bonds7

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

[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate (PubChem CID 42727912) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate
PubChem CID42727912
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate
SMILESCCCCCC(=O)Oc1cc(C(C)C)nn1-c1ccccc1Cl
InChIInChI=1S/C18H23ClN2O2/c1-4-5-6-11-18(22)23-17-12-15(13(2)3)20-21(17)16-10-8-7-9-14(16)19/h7-10,12-13H,4-6,11H2,1-3H3
InChIKeyQJVRJWMWGRZXAA-UHFFFAOYSA-N
XLogP5.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.85
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
CID 42727847
[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] furan-2-carboxylate
CID 42727911
(5-methyl-2-phenylpyrazol-3-yl) heptanoate
CID 155801802
[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate
CID 3963570
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate
CID 42727200
1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
CID 91713171
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate
CID 42727096
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2,4,5-trichlorophenyl) nonanoate
CID 14658233

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate?
The IUPAC name of [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate (CID 42727912) is [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate.
What is the SMILES notation for [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate?
The canonical SMILES for [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate is CCCCCC(=O)Oc1cc(C(C)C)nn1-c1ccccc1Cl.
What is the InChIKey of [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate?
The InChIKey is QJVRJWMWGRZXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-4-5-6-11-18(22)23-17-12-15(13(2)3)20-21(17)16-10-8-7-9-14(16)19/h7-10,12-13H,4-6,11H2,1-3H3.
What are the key properties of [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate?
[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate has a molecular weight of 334.85 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate is sourced from PubChem (CID 42727912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).