1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole

C17H21Cl2N3O — CID 11674772

IUPAC1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole
SMILESClc1ccc(-n2ccc(OCCCCN3CCCC3)n2)cc1Cl
InChIInChI=1S/C17H21Cl2N3O/c18-15-6-5-14(13-16(15)19)22-11-7-17(20-22)23-12-4-3-10-21-8-1-2-9-21/h5-7,11,13H,1-4,8-10,12H2
InChIKeySMFVSSIDEBMGKS-UHFFFAOYSA-N
MW354.28 g/mol
LogP4.43
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole

1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole (PubChem CID 11674772) has the molecular formula C17H21Cl2N3O and a molecular weight of 354.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole
PubChem CID11674772
Molecular FormulaC17H21Cl2N3O
Molecular Weight354.28 g/mol
Exact Mass353.11
IUPAC Name1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole
SMILESClc1ccc(-n2ccc(OCCCCN3CCCC3)n2)cc1Cl
InChIInChI=1S/C17H21Cl2N3O/c18-15-6-5-14(13-16(15)19)22-11-7-17(20-22)23-12-4-3-10-21-8-1-2-9-21/h5-7,11,13H,1-4,8-10,12H2
InChIKeySMFVSSIDEBMGKS-UHFFFAOYSA-N
XLogP4.43
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.43
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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Related Compounds

1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidine
CID 11667265
4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]morpholine;hydrochloride
CID 67204666
4-[2-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethoxy]ethyl]morpholine
CID 24739749
1-[1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidin-4-yl]ethanone;oxalic acid
CID 24743740
1-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]propyl]piperidine
CID 162119357
2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid
CID 91196794
2-(3,4-dichlorophenyl)-6-(4-morpholin-4-ylbutoxy)pyridazin-3-one
CID 148898891
1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)pyrazole;hydrochloride
CID 67203920
1-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-ol
CID 67587874
2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid
CID 118893604
1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone
CID 24743842
1-[2-[1-(3,4-dichlorophenyl)-5-propan-2-ylpyrazol-3-yl]oxyethyl]piperidine
CID 11689464

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole (CID 11674772) is 1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole is Clc1ccc(-n2ccc(OCCCCN3CCCC3)n2)cc1Cl.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole?
The InChIKey is SMFVSSIDEBMGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O/c18-15-6-5-14(13-16(15)19)22-11-7-17(20-22)23-12-4-3-10-21-8-1-2-9-21/h5-7,11,13H,1-4,8-10,12H2.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole?
1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole has a molecular weight of 354.28 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole is sourced from PubChem (CID 11674772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).