3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole

C21H31N3O2 — CID 24784817

IUPAC3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
SMILESCc1cc(COC(C)C)n(-c2ccc(OCCCN3CCCC3)cc2)n1
InChIInChI=1S/C21H31N3O2/c1-17(2)26-16-20-15-18(3)22-24(20)19-7-9-21(10-8-19)25-14-6-13-23-11-4-5-12-23/h7-10,15,17H,4-6,11-14,16H2,1-3H3
InChIKeyJEUDKMXENCTBEU-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.97
Rot. Bonds9

About 3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole

3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole (PubChem CID 24784817) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole.

Molecular Properties

Compound Name3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
PubChem CID24784817
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
SMILESCc1cc(COC(C)C)n(-c2ccc(OCCCN3CCCC3)cc2)n1
InChIInChI=1S/C21H31N3O2/c1-17(2)26-16-20-15-18(3)22-24(20)19-7-9-21(10-8-19)25-14-6-13-23-11-4-5-12-23/h7-10,15,17H,4-6,11-14,16H2,1-3H3
InChIKeyJEUDKMXENCTBEU-UHFFFAOYSA-N
XLogP3.97
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(cyclopentyloxymethyl)-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
CID 24784815
5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
CID 24785564
5-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
CID 67198599
2-methyl-5-(3-pyrrolidin-1-ylpropoxy)pyridine
CID 129451930
8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole
CID 24784564
1-[3-[4-[5-methyl-1-(2-methylpropyl)-3H-pyrazol-2-yl]phenoxy]propyl]piperidine
CID 67415010
1-[3-[4-[5-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-2-yl]phenoxy]propyl]piperidine
CID 90795397
1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine
CID 138740460
2,5-dimethyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole
CID 16659553
1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane
CID 161298234
4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
CID 61493668
2-methyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazin-3-one
CID 143618011

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole?
The IUPAC name of 3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole (CID 24784817) is 3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole.
What is the SMILES notation for 3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole?
The canonical SMILES for 3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole is Cc1cc(COC(C)C)n(-c2ccc(OCCCN3CCCC3)cc2)n1.
What is the InChIKey of 3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole?
The InChIKey is JEUDKMXENCTBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-17(2)26-16-20-15-18(3)22-24(20)19-7-9-21(10-8-19)25-14-6-13-23-11-4-5-12-23/h7-10,15,17H,4-6,11-14,16H2,1-3H3.
What are the key properties of 3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole?
3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole has a molecular weight of 357.50 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole is sourced from PubChem (CID 24784817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).