1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole

C13H15ClN2O2 — CID 91348114

IUPAC1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole
SMILESCOC(C)(OC)c1ccnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O2/c1-13(17-2,18-3)12-8-9-15-16(12)11-6-4-10(14)5-7-11/h4-9H,1-3H3
InChIKeySZIQRQWADCIZLB-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.99
Rot. Bonds4

About 1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole

1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole (PubChem CID 91348114) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole
PubChem CID91348114
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole
SMILESCOC(C)(OC)c1ccnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O2/c1-13(17-2,18-3)12-8-9-15-16(12)11-6-4-10(14)5-7-11/h4-9H,1-3H3
InChIKeySZIQRQWADCIZLB-UHFFFAOYSA-N
XLogP2.99
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole?
The IUPAC name of 1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole (CID 91348114) is 1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole?
The canonical SMILES for 1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole is COC(C)(OC)c1ccnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole?
The InChIKey is SZIQRQWADCIZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-13(17-2,18-3)12-8-9-15-16(12)11-6-4-10(14)5-7-11/h4-9H,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole?
1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole has a molecular weight of 266.73 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole is sourced from PubChem (CID 91348114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).