3,5-di(propan-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole

C22H39N3O — CID 24782775

IUPAC3,5-di(propan-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole
SMILESCC(C)c1cc(C(C)C)n(C2CCC(OCCCN3CCCC3)CC2)n1
InChIInChI=1S/C22H39N3O/c1-17(2)21-16-22(18(3)4)25(23-21)19-8-10-20(11-9-19)26-15-7-14-24-12-5-6-13-24/h16-20H,5-15H2,1-4H3
InChIKeyVCFBNKVYRDGPHM-UHFFFAOYSA-N
MW361.57 g/mol
LogP5.12
Rot. Bonds8

About 3,5-di(propan-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole

3,5-di(propan-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole (PubChem CID 24782775) 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-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole.

Molecular Properties

Compound Name3,5-di(propan-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole
PubChem CID24782775
Molecular FormulaC22H39N3O
Molecular Weight361.57 g/mol
Exact Mass361.31
IUPAC Name3,5-di(propan-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole
SMILESCC(C)c1cc(C(C)C)n(C2CCC(OCCCN3CCCC3)CC2)n1
InChIInChI=1S/C22H39N3O/c1-17(2)21-16-22(18(3)4)25(23-21)19-8-10-20(11-9-19)26-15-7-14-24-12-5-6-13-24/h16-20H,5-15H2,1-4H3
InChIKeyVCFBNKVYRDGPHM-UHFFFAOYSA-N
XLogP5.12
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 ≤ 55.12
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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Frequently Asked Questions

What is the IUPAC name of 3,5-di(propan-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole?
The IUPAC name of 3,5-di(propan-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole (CID 24782775) is 3,5-di(propan-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole.
What is the SMILES notation for 3,5-di(propan-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole?
The canonical SMILES for 3,5-di(propan-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole is CC(C)c1cc(C(C)C)n(C2CCC(OCCCN3CCCC3)CC2)n1.
What is the InChIKey of 3,5-di(propan-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole?
The InChIKey is VCFBNKVYRDGPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O/c1-17(2)21-16-22(18(3)4)25(23-21)19-8-10-20(11-9-19)26-15-7-14-24-12-5-6-13-24/h16-20H,5-15H2,1-4H3.
What are the key properties of 3,5-di(propan-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole?
3,5-di(propan-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole has a molecular weight of 361.57 g/mol, XLogP of 5.12, 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-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexyl]pyrazole is sourced from PubChem (CID 24782775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).