4-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole

C15H19ClN2O — CID 4099435

IUPAC4-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1cccc(Cl)c1OCCCc1c(C)n[nH]c1C
InChIInChI=1S/C15H19ClN2O/c1-10-6-4-8-14(16)15(10)19-9-5-7-13-11(2)17-18-12(13)3/h4,6,8H,5,7,9H2,1-3H3,(H,17,18)
InChIKeyJGSOAUWIOXTGHY-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.00
Rot. Bonds5

About 4-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole

4-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole (PubChem CID 4099435) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 4-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole
PubChem CID4099435
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name4-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1cccc(Cl)c1OCCCc1c(C)n[nH]c1C
InChIInChI=1S/C15H19ClN2O/c1-10-6-4-8-14(16)15(10)19-9-5-7-13-11(2)17-18-12(13)3/h4,6,8H,5,7,9H2,1-3H3,(H,17,18)
InChIKeyJGSOAUWIOXTGHY-UHFFFAOYSA-N
XLogP4.00
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole (CID 4099435) is 4-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole is Cc1cccc(Cl)c1OCCCc1c(C)n[nH]c1C.
What is the InChIKey of 4-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole?
The InChIKey is JGSOAUWIOXTGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-10-6-4-8-14(16)15(10)19-9-5-7-13-11(2)17-18-12(13)3/h4,6,8H,5,7,9H2,1-3H3,(H,17,18).
What are the key properties of 4-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole?
4-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole has a molecular weight of 278.78 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-6-methylphenoxy)propyl]-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 4099435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).