1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole

C17H21Cl2N3O — CID 11501260

IUPAC1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole
SMILESCc1cc(OCCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2N3O/c1-13-11-17(23-10-4-9-21-7-2-3-8-21)20-22(13)14-5-6-15(18)16(19)12-14/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyCKFICICIBJLUOG-UHFFFAOYSA-N
MW354.28 g/mol
LogP4.35
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole

1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole (PubChem CID 11501260) has the molecular formula C17H21Cl2N3O and a molecular weight of 354.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole
PubChem CID11501260
Molecular FormulaC17H21Cl2N3O
Molecular Weight354.28 g/mol
Exact Mass353.11
IUPAC Name1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole
SMILESCc1cc(OCCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2N3O/c1-13-11-17(23-10-4-9-21-7-2-3-8-21)20-22(13)14-5-6-15(18)16(19)12-14/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyCKFICICIBJLUOG-UHFFFAOYSA-N
XLogP4.35
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole (CID 11501260) is 1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole is Cc1cc(OCCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole?
The InChIKey is CKFICICIBJLUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O/c1-13-11-17(23-10-4-9-21-7-2-3-8-21)20-22(13)14-5-6-15(18)16(19)12-14/h5-6,11-12H,2-4,7-10H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole?
1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole has a molecular weight of 354.28 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-5-methyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazole is sourced from PubChem (CID 11501260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).