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

C24H24FN5O — CID 11647378

IUPAC[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]methanone
SMILESCN1CCN(CC#Cc2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1
InChIInChI=1S/C24H24FN5O/c1-28-12-14-29(15-13-28)11-3-5-18-4-2-6-19(16-18)23(31)22-17-27-30(24(22)26)21-9-7-20(25)8-10-21/h2,4,6-10,16-17H,11-15,26H2,1H3
InChIKeyYYVKSHPLTWCLMQ-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.42
Rot. Bonds4

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

[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]methanone (PubChem CID 11647378) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]methanone.

Molecular Properties

Compound Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]methanone
PubChem CID11647378
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]methanone
SMILESCN1CCN(CC#Cc2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1
InChIInChI=1S/C24H24FN5O/c1-28-12-14-29(15-13-28)11-3-5-18-4-2-6-19(16-18)23(31)22-17-27-30(24(22)26)21-9-7-20(25)8-10-21/h2,4,6-10,16-17H,11-15,26H2,1H3
InChIKeyYYVKSHPLTWCLMQ-UHFFFAOYSA-N
XLogP2.42
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]methanone?
The IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]methanone (CID 11647378) is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]methanone.
What is the SMILES notation for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]methanone?
The canonical SMILES for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]methanone is CN1CCN(CC#Cc2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1.
What is the InChIKey of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]methanone?
The InChIKey is YYVKSHPLTWCLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O/c1-28-12-14-29(15-13-28)11-3-5-18-4-2-6-19(16-18)23(31)22-17-27-30(24(22)26)21-9-7-20(25)8-10-21/h2,4,6-10,16-17H,11-15,26H2,1H3.
What are the key properties of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]methanone?
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]methanone has a molecular weight of 417.49 g/mol, XLogP of 2.42, 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-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]methanone is sourced from PubChem (CID 11647378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).