[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate

C20H27ClN2O2 — CID 42727096

IUPAC[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate
SMILESCCCCCCC(=O)Oc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O2/c1-5-6-7-8-9-19(24)25-18-14-17(20(2,3)4)22-23(18)16-12-10-15(21)11-13-16/h10-14H,5-9H2,1-4H3
InChIKeyTWXCGYZOSWSYPR-UHFFFAOYSA-N
MW362.90 g/mol
LogP5.70
Rot. Bonds7

About [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate

[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate (PubChem CID 42727096) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate.

Molecular Properties

Compound Name[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate
PubChem CID42727096
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate
SMILESCCCCCCC(=O)Oc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O2/c1-5-6-7-8-9-19(24)25-18-14-17(20(2,3)4)22-23(18)16-12-10-15(21)11-13-16/h10-14H,5-9H2,1-4H3
InChIKeyTWXCGYZOSWSYPR-UHFFFAOYSA-N
XLogP5.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.90
LogP ≤ 55.70
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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Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate?
The IUPAC name of [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate (CID 42727096) is [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate.
What is the SMILES notation for [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate?
The canonical SMILES for [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate is CCCCCCC(=O)Oc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1.
What is the InChIKey of [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate?
The InChIKey is TWXCGYZOSWSYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-5-6-7-8-9-19(24)25-18-14-17(20(2,3)4)22-23(18)16-12-10-15(21)11-13-16/h10-14H,5-9H2,1-4H3.
What are the key properties of [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate?
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate has a molecular weight of 362.90 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate is sourced from PubChem (CID 42727096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).