4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole

C11H19ClN2O — CID 118371019

IUPAC4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole
SMILESCOCCCn1ncc(C(C)(C)C)c1Cl
InChIInChI=1S/C11H19ClN2O/c1-11(2,3)9-8-13-14(10(9)12)6-5-7-15-4/h8H,5-7H2,1-4H3
InChIKeyIPLIXNRNIOBFRH-UHFFFAOYSA-N
MW230.74 g/mol
LogP2.87
Rot. Bonds4

About 4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole

4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole (PubChem CID 118371019) has the molecular formula C11H19ClN2O and a molecular weight of 230.74 g/mol. Its IUPAC name is 4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole.

Molecular Properties

Compound Name4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole
PubChem CID118371019
Molecular FormulaC11H19ClN2O
Molecular Weight230.74 g/mol
Exact Mass230.12
IUPAC Name4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole
SMILESCOCCCn1ncc(C(C)(C)C)c1Cl
InChIInChI=1S/C11H19ClN2O/c1-11(2,3)9-8-13-14(10(9)12)6-5-7-15-4/h8H,5-7H2,1-4H3
InChIKeyIPLIXNRNIOBFRH-UHFFFAOYSA-N
XLogP2.87
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.74
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole?
The IUPAC name of 4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole (CID 118371019) is 4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole.
What is the SMILES notation for 4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole?
The canonical SMILES for 4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole is COCCCn1ncc(C(C)(C)C)c1Cl.
What is the InChIKey of 4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole?
The InChIKey is IPLIXNRNIOBFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O/c1-11(2,3)9-8-13-14(10(9)12)6-5-7-15-4/h8H,5-7H2,1-4H3.
What are the key properties of 4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole?
4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole has a molecular weight of 230.74 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole is sourced from PubChem (CID 118371019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).