[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone

C24H23FN4O — CID 11675748

IUPAC[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone
SMILESNc1c(C(=O)c2cccc(C#CCN3CCCCC3)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O/c25-20-9-11-21(12-10-20)29-24(26)22(17-27-29)23(30)19-8-4-6-18(16-19)7-5-15-28-13-2-1-3-14-28/h4,6,8-12,16-17H,1-3,13-15,26H2
InChIKeyIKBMSEBMUSHLHW-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.66
Rot. Bonds4

About [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone

[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone (PubChem CID 11675748) has the molecular formula C24H23FN4O and a molecular weight of 402.47 g/mol. Its IUPAC name is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone
PubChem CID11675748
Molecular FormulaC24H23FN4O
Molecular Weight402.47 g/mol
Exact Mass402.19
IUPAC Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone
SMILESNc1c(C(=O)c2cccc(C#CCN3CCCCC3)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O/c25-20-9-11-21(12-10-20)29-24(26)22(17-27-29)23(30)19-8-4-6-18(16-19)7-5-15-28-13-2-1-3-14-28/h4,6,8-12,16-17H,1-3,13-15,26H2
InChIKeyIKBMSEBMUSHLHW-UHFFFAOYSA-N
XLogP3.66
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone?
The IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone (CID 11675748) is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone?
The canonical SMILES for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone is Nc1c(C(=O)c2cccc(C#CCN3CCCCC3)c2)cnn1-c1ccc(F)cc1.
What is the InChIKey of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone?
The InChIKey is IKBMSEBMUSHLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O/c25-20-9-11-21(12-10-20)29-24(26)22(17-27-29)23(30)19-8-4-6-18(16-19)7-5-15-28-13-2-1-3-14-28/h4,6,8-12,16-17H,1-3,13-15,26H2.
What are the key properties of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone?
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone has a molecular weight of 402.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-piperidin-1-ylprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 11675748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).