5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole

C21H31N3O — CID 24785564

IUPAC5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
SMILESCc1cc(C(C)(C)C)n(-c2ccc(OCCCN3CCCC3)cc2)n1
InChIInChI=1S/C21H31N3O/c1-17-16-20(21(2,3)4)24(22-17)18-8-10-19(11-9-18)25-15-7-14-23-12-5-6-13-23/h8-11,16H,5-7,12-15H2,1-4H3
InChIKeyBDVHTBLYBUXILB-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.34
Rot. Bonds6

About 5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole

5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole (PubChem CID 24785564) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
PubChem CID24785564
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
SMILESCc1cc(C(C)(C)C)n(-c2ccc(OCCCN3CCCC3)cc2)n1
InChIInChI=1S/C21H31N3O/c1-17-16-20(21(2,3)4)24(22-17)18-8-10-19(11-9-18)25-15-7-14-23-12-5-6-13-23/h8-11,16H,5-7,12-15H2,1-4H3
InChIKeyBDVHTBLYBUXILB-UHFFFAOYSA-N
XLogP4.34
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.34
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

3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
CID 24784817
5-(cyclopentyloxymethyl)-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
CID 24784815
5-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
CID 67198599
1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine
CID 2232435
2-methyl-5-(3-pyrrolidin-1-ylpropoxy)pyridine
CID 129451930
1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine
CID 138740460
8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole
CID 24784564
2,5-dimethyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole
CID 16659553
3-hydroxy-2-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridin-4-one
CID 174703613
2,2-dimethyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]propanamide
CID 100690251
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole
CID 143447161

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole?
The IUPAC name of 5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole (CID 24785564) is 5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole.
What is the SMILES notation for 5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole?
The canonical SMILES for 5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole is Cc1cc(C(C)(C)C)n(-c2ccc(OCCCN3CCCC3)cc2)n1.
What is the InChIKey of 5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole?
The InChIKey is BDVHTBLYBUXILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-17-16-20(21(2,3)4)24(22-17)18-8-10-19(11-9-18)25-15-7-14-23-12-5-6-13-23/h8-11,16H,5-7,12-15H2,1-4H3.
What are the key properties of 5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole?
5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole has a molecular weight of 341.50 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole is sourced from PubChem (CID 24785564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).