[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone

C21H22FN3O2 — CID 11660643

IUPAC[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCC(C)(O)CCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C21H22FN3O2/c1-21(2,27)11-10-14-4-3-5-15(12-14)19(26)18-13-24-25(20(18)23)17-8-6-16(22)7-9-17/h3-9,12-13,27H,10-11,23H2,1-2H3
InChIKeyVYZNEDVUQBPGQA-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.53
Rot. Bonds6

About [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone

[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone (PubChem CID 11660643) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone.

Molecular Properties

Compound Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
PubChem CID11660643
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCC(C)(O)CCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C21H22FN3O2/c1-21(2,27)11-10-14-4-3-5-15(12-14)19(26)18-13-24-25(20(18)23)17-8-6-16(22)7-9-17/h3-9,12-13,27H,10-11,23H2,1-2H3
InChIKeyVYZNEDVUQBPGQA-UHFFFAOYSA-N
XLogP3.53
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone (CID 11660643) is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone.
What is the SMILES notation for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The canonical SMILES for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone is CC(C)(O)CCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1.
What is the InChIKey of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The InChIKey is VYZNEDVUQBPGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-21(2,27)11-10-14-4-3-5-15(12-14)19(26)18-13-24-25(20(18)23)17-8-6-16(22)7-9-17/h3-9,12-13,27H,10-11,23H2,1-2H3.
What are the key properties of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone has a molecular weight of 367.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 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-hydroxy-3-methylbutyl)phenyl]methanone is sourced from PubChem (CID 11660643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).