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

C21H22FN5O — CID 11567867

IUPAC[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanone
SMILESCN1CCN(c2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1
InChIInChI=1S/C21H22FN5O/c1-25-9-11-26(12-10-25)18-4-2-3-15(13-18)20(28)19-14-24-27(21(19)23)17-7-5-16(22)6-8-17/h2-8,13-14H,9-12,23H2,1H3
InChIKeySBVLOVCZMGZLBI-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.58
Rot. Bonds4

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

[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanone (PubChem CID 11567867) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanone
PubChem CID11567867
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanone
SMILESCN1CCN(c2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1
InChIInChI=1S/C21H22FN5O/c1-25-9-11-26(12-10-25)18-4-2-3-15(13-18)20(28)19-14-24-27(21(19)23)17-7-5-16(22)6-8-17/h2-8,13-14H,9-12,23H2,1H3
InChIKeySBVLOVCZMGZLBI-UHFFFAOYSA-N
XLogP2.58
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanone?
The IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanone (CID 11567867) is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanone.
What is the SMILES notation for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanone?
The canonical SMILES for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanone is CN1CCN(c2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1.
What is the InChIKey of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanone?
The InChIKey is SBVLOVCZMGZLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-25-9-11-26(12-10-25)18-4-2-3-15(13-18)20(28)19-14-24-27(21(19)23)17-7-5-16(22)6-8-17/h2-8,13-14H,9-12,23H2,1H3.
What are the key properties of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanone?
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanone has a molecular weight of 379.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanone is sourced from PubChem (CID 11567867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).