4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole

C21H24F2N2O — CID 176914517

IUPAC4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole
SMILESC=C1CCC(c2ccc(-c3cnn(C4CCCCO4)c3)c(F)c2F)CC1
InChIInChI=1S/C21H24F2N2O/c1-14-5-7-15(8-6-14)17-9-10-18(21(23)20(17)22)16-12-24-25(13-16)19-4-2-3-11-26-19/h9-10,12-13,15,19H,1-8,11H2
InChIKeyZBFAQIFAEOPUGS-UHFFFAOYSA-N
MW358.43 g/mol
LogP5.74
Rot. Bonds3

About 4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole

4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole (PubChem CID 176914517) has the molecular formula C21H24F2N2O and a molecular weight of 358.43 g/mol. Its IUPAC name is 4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole
PubChem CID176914517
Molecular FormulaC21H24F2N2O
Molecular Weight358.43 g/mol
Exact Mass358.19
IUPAC Name4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole
SMILESC=C1CCC(c2ccc(-c3cnn(C4CCCCO4)c3)c(F)c2F)CC1
InChIInChI=1S/C21H24F2N2O/c1-14-5-7-15(8-6-14)17-9-10-18(21(23)20(17)22)16-12-24-25(13-16)19-4-2-3-11-26-19/h9-10,12-13,15,19H,1-8,11H2
InChIKeyZBFAQIFAEOPUGS-UHFFFAOYSA-N
XLogP5.74
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole?
The IUPAC name of 4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole (CID 176914517) is 4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole is C=C1CCC(c2ccc(-c3cnn(C4CCCCO4)c3)c(F)c2F)CC1.
What is the InChIKey of 4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole?
The InChIKey is ZBFAQIFAEOPUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O/c1-14-5-7-15(8-6-14)17-9-10-18(21(23)20(17)22)16-12-24-25(13-16)19-4-2-3-11-26-19/h9-10,12-13,15,19H,1-8,11H2.
What are the key properties of 4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole?
4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole has a molecular weight of 358.43 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 176914517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).