4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole

C15H19ClN2O2 — CID 28971291

IUPAC4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole
SMILESCCCOc1ccc(Oc2c(CCl)c(C)nn2C)cc1
InChIInChI=1S/C15H19ClN2O2/c1-4-9-19-12-5-7-13(8-6-12)20-15-14(10-16)11(2)17-18(15)3/h5-8H,4,9-10H2,1-3H3
InChIKeyPUXNSHXNKRMSRU-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.05
Rot. Bonds6

About 4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole

4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole (PubChem CID 28971291) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole
PubChem CID28971291
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole
SMILESCCCOc1ccc(Oc2c(CCl)c(C)nn2C)cc1
InChIInChI=1S/C15H19ClN2O2/c1-4-9-19-12-5-7-13(8-6-12)20-15-14(10-16)11(2)17-18(15)3/h5-8H,4,9-10H2,1-3H3
InChIKeyPUXNSHXNKRMSRU-UHFFFAOYSA-N
XLogP4.05
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole?
The IUPAC name of 4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole (CID 28971291) is 4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole?
The canonical SMILES for 4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole is CCCOc1ccc(Oc2c(CCl)c(C)nn2C)cc1.
What is the InChIKey of 4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole?
The InChIKey is PUXNSHXNKRMSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-4-9-19-12-5-7-13(8-6-12)20-15-14(10-16)11(2)17-18(15)3/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole?
4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole has a molecular weight of 294.78 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole is sourced from PubChem (CID 28971291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).