4-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole

C18H17ClN2O — CID 4138685

IUPAC4-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole
SMILESClc1ccc(-c2cnn(CCOCc3ccccc3)c2)cc1
InChIInChI=1S/C18H17ClN2O/c19-18-8-6-16(7-9-18)17-12-20-21(13-17)10-11-22-14-15-4-2-1-3-5-15/h1-9,12-13H,10-11,14H2
InChIKeyOGKBESVCOZACSA-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.42
Rot. Bonds6

About 4-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole

4-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole (PubChem CID 4138685) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole
PubChem CID4138685
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name4-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole
SMILESClc1ccc(-c2cnn(CCOCc3ccccc3)c2)cc1
InChIInChI=1S/C18H17ClN2O/c19-18-8-6-16(7-9-18)17-12-20-21(13-17)10-11-22-14-15-4-2-1-3-5-15/h1-9,12-13H,10-11,14H2
InChIKeyOGKBESVCOZACSA-UHFFFAOYSA-N
XLogP4.42
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.42
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-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole?
The IUPAC name of 4-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole (CID 4138685) is 4-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole?
The canonical SMILES for 4-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole is Clc1ccc(-c2cnn(CCOCc3ccccc3)c2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole?
The InChIKey is OGKBESVCOZACSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c19-18-8-6-16(7-9-18)17-12-20-21(13-17)10-11-22-14-15-4-2-1-3-5-15/h1-9,12-13H,10-11,14H2.
What are the key properties of 4-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole?
4-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole has a molecular weight of 312.80 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole is sourced from PubChem (CID 4138685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).