[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone

C24H24FN3O4 — CID 69164321

IUPAC[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone
SMILESNc1c(C(=O)c2cccc(OC3CCC4(CC3)OCCO4)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C24H24FN3O4/c25-17-4-6-18(7-5-17)28-23(26)21(15-27-28)22(29)16-2-1-3-20(14-16)32-19-8-10-24(11-9-19)30-12-13-31-24/h1-7,14-15,19H,8-13,26H2
InChIKeyDFCCSFXRKLXVTP-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.89
Rot. Bonds5

About [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone

[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone (PubChem CID 69164321) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone.

Molecular Properties

Compound Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone
PubChem CID69164321
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone
SMILESNc1c(C(=O)c2cccc(OC3CCC4(CC3)OCCO4)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C24H24FN3O4/c25-17-4-6-18(7-5-17)28-23(26)21(15-27-28)22(29)16-2-1-3-20(14-16)32-19-8-10-24(11-9-19)30-12-13-31-24/h1-7,14-15,19H,8-13,26H2
InChIKeyDFCCSFXRKLXVTP-UHFFFAOYSA-N
XLogP3.89
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone?
The IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone (CID 69164321) is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone.
What is the SMILES notation for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone?
The canonical SMILES for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone is Nc1c(C(=O)c2cccc(OC3CCC4(CC3)OCCO4)c2)cnn1-c1ccc(F)cc1.
What is the InChIKey of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone?
The InChIKey is DFCCSFXRKLXVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4/c25-17-4-6-18(7-5-17)28-23(26)21(15-27-28)22(29)16-2-1-3-20(14-16)32-19-8-10-24(11-9-19)30-12-13-31-24/h1-7,14-15,19H,8-13,26H2.
What are the key properties of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone?
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone has a molecular weight of 437.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone is sourced from PubChem (CID 69164321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).