5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol

C26H35F3N4O3 — CID 143749405

IUPAC5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol
SMILESCN1CCC(N2CCC(C)(O)C2)CC1.Cc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C=O
InChIInChI=1S/C15H13F3N2O2.C11H22N2O/c1-9-13(8-21)14(10-5-6-10)20(19-9)11-3-2-4-12(7-11)22-15(16,17)18;1-11(14)5-8-13(9-11)10-3-6-12(2)7-4-10/h2-4,7-8,10H,5-6H2,1H3;10,14H,3-9H2,1-2H3
InChIKeyYOFXGYJGUAHGKO-UHFFFAOYSA-N
MW508.59 g/mol
LogP4.31
Rot. Bonds5

About 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol

5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol (PubChem CID 143749405) has the molecular formula C26H35F3N4O3 and a molecular weight of 508.59 g/mol. Its IUPAC name is 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol
PubChem CID143749405
Molecular FormulaC26H35F3N4O3
Molecular Weight508.59 g/mol
Exact Mass508.27
IUPAC Name5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol
SMILESCN1CCC(N2CCC(C)(O)C2)CC1.Cc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C=O
InChIInChI=1S/C15H13F3N2O2.C11H22N2O/c1-9-13(8-21)14(10-5-6-10)20(19-9)11-3-2-4-12(7-11)22-15(16,17)18;1-11(14)5-8-13(9-11)10-3-6-12(2)7-4-10/h2-4,7-8,10H,5-6H2,1H3;10,14H,3-9H2,1-2H3
InChIKeyYOFXGYJGUAHGKO-UHFFFAOYSA-N
XLogP4.31
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol?
The IUPAC name of 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol (CID 143749405) is 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol?
The canonical SMILES for 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol is CN1CCC(N2CCC(C)(O)C2)CC1.Cc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C=O.
What is the InChIKey of 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol?
The InChIKey is YOFXGYJGUAHGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2.C11H22N2O/c1-9-13(8-21)14(10-5-6-10)20(19-9)11-3-2-4-12(7-11)22-15(16,17)18;1-11(14)5-8-13(9-11)10-3-6-12(2)7-4-10/h2-4,7-8,10H,5-6H2,1H3;10,14H,3-9H2,1-2H3.
What are the key properties of 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol?
5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol has a molecular weight of 508.59 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 143749405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).