3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole

C22H39N3O — CID 67414649

IUPAC3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole
SMILESCC(C)c1cc(C(C)C)n(C2(OCCCN3CCCC3)CCCCC2)n1
InChIInChI=1S/C22H39N3O/c1-18(2)20-17-21(19(3)4)25(23-20)22(11-6-5-7-12-22)26-16-10-15-24-13-8-9-14-24/h17-19H,5-16H2,1-4H3
InChIKeyASEGSIWIRVVDRY-UHFFFAOYSA-N
MW361.57 g/mol
LogP5.25
Rot. Bonds8

About 3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole

3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole (PubChem CID 67414649) has the molecular formula C22H39N3O and a molecular weight of 361.57 g/mol. Its IUPAC name is 3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole.

Molecular Properties

Compound Name3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole
PubChem CID67414649
Molecular FormulaC22H39N3O
Molecular Weight361.57 g/mol
Exact Mass361.31
IUPAC Name3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole
SMILESCC(C)c1cc(C(C)C)n(C2(OCCCN3CCCC3)CCCCC2)n1
InChIInChI=1S/C22H39N3O/c1-18(2)20-17-21(19(3)4)25(23-20)22(11-6-5-7-12-22)26-16-10-15-24-13-8-9-14-24/h17-19H,5-16H2,1-4H3
InChIKeyASEGSIWIRVVDRY-UHFFFAOYSA-N
XLogP5.25
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 55.25
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

3,5-Diisopropyl-1-[cis-4-(3-pyrrolidin-1-yl-propoxy)-cyclohexyl]-1H-pyrazole
CID 24782775
1-(1,4-dioxa-spiro[4.5]dec-8-yl)-3,5-diisopropyl-1H-pyrazole
CID 58256813
1-Cyclohexyl-3-[5-(2,6-dimethyloxan-4-yl)pentyl]-5-methylpyrazole
CID 71168496
3-Methyl-1-(oxan-4-yl)-5-propan-2-ylpyrazole
CID 122630976
3-Cyclopropyl-1-(oxan-2-yl)-5-propan-2-ylpyrazole
CID 139336457
3-Cyclopropyl-5-methyl-1-(oxan-2-yl)pyrazole
CID 139338558
3-Methyl-1-(oxan-2-yl)-5-propan-2-ylpyrazole
CID 139338559
5-Methyl-1-(oxan-2-yl)-3-propan-2-ylpyrazole
CID 139341922
Ethane;1-(2-methoxyethyl)-3,5-di(propan-2-yl)pyrazole
CID 142241156
1-(Oxan-2-yl)-3,5-di(propan-2-yl)pyrazole
CID 142624748
3-Cyclopropyl-1-(1-methoxypentyl)-5-propan-2-ylpyrazole
CID 142624833
3-Cyclopropyl-5-ethyl-1-(oxan-2-yl)pyrazole
CID 142624845

Frequently Asked Questions

What is the IUPAC name of 3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole?
The IUPAC name of 3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole (CID 67414649) is 3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole.
What is the SMILES notation for 3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole?
The canonical SMILES for 3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole is CC(C)c1cc(C(C)C)n(C2(OCCCN3CCCC3)CCCCC2)n1.
What is the InChIKey of 3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole?
The InChIKey is ASEGSIWIRVVDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O/c1-18(2)20-17-21(19(3)4)25(23-20)22(11-6-5-7-12-22)26-16-10-15-24-13-8-9-14-24/h17-19H,5-16H2,1-4H3.
What are the key properties of 3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole?
3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole has a molecular weight of 361.57 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(propan-2-yl)-1-[1-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole is sourced from PubChem (CID 67414649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).