3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole

C18H24ClN3O — CID 11566183

IUPAC3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole
SMILESCn1ccc(C(OCCCN2CCCC2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H24ClN3O/c1-21-13-9-17(20-21)18(15-5-7-16(19)8-6-15)23-14-4-12-22-10-2-3-11-22/h5-9,13,18H,2-4,10-12,14H2,1H3
InChIKeyRAYNEDVHURMPTK-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.67
Rot. Bonds7

About 3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole

3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole (PubChem CID 11566183) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole
PubChem CID11566183
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole
SMILESCn1ccc(C(OCCCN2CCCC2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H24ClN3O/c1-21-13-9-17(20-21)18(15-5-7-16(19)8-6-15)23-14-4-12-22-10-2-3-11-22/h5-9,13,18H,2-4,10-12,14H2,1H3
InChIKeyRAYNEDVHURMPTK-UHFFFAOYSA-N
XLogP3.67
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.67
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-methyl-5-[phenyl(3-pyrrolidin-1-ylpropoxy)methyl]pyrazole
CID 11514934
1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 46102582
1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
CID 176945327
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-piperidin-1-ylpropan-2-ol
CID 2321616
4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride
CID 20846597
(2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol
CID 7859092
(3R)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid
CID 10319258
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidine;hydrochloride
CID 3024524
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
[4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-(4-chlorophenoxy)-3-pyridinyl]methanone
CID 46081276
1-[3-[3-[3-(4-chlorophenyl)propoxy]propoxy]propyl]piperidine
CID 175675428

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole?
The IUPAC name of 3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole (CID 11566183) is 3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole.
What is the SMILES notation for 3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole?
The canonical SMILES for 3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole is Cn1ccc(C(OCCCN2CCCC2)c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole?
The InChIKey is RAYNEDVHURMPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-21-13-9-17(20-21)18(15-5-7-16(19)8-6-15)23-14-4-12-22-10-2-3-11-22/h5-9,13,18H,2-4,10-12,14H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole?
3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole has a molecular weight of 333.86 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-1-methylpyrazole is sourced from PubChem (CID 11566183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).