[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone

C23H26FN5O — CID 11531595

IUPAC[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone
SMILESCN1CCN(CCc2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1
InChIInChI=1S/C23H26FN5O/c1-27-11-13-28(14-12-27)10-9-17-3-2-4-18(15-17)22(30)21-16-26-29(23(21)25)20-7-5-19(24)6-8-20/h2-8,15-16H,9-14,25H2,1H3
InChIKeyNQXXPKVWKHCLEW-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.61
Rot. Bonds6

About [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone

[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone (PubChem CID 11531595) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone.

Molecular Properties

Compound Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone
PubChem CID11531595
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone
SMILESCN1CCN(CCc2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1
InChIInChI=1S/C23H26FN5O/c1-27-11-13-28(14-12-27)10-9-17-3-2-4-18(15-17)22(30)21-16-26-29(23(21)25)20-7-5-19(24)6-8-20/h2-8,15-16H,9-14,25H2,1H3
InChIKeyNQXXPKVWKHCLEW-UHFFFAOYSA-N
XLogP2.61
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.61
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-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone?
The IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone (CID 11531595) is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone.
What is the SMILES notation for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone?
The canonical SMILES for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone is CN1CCN(CCc2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1.
What is the InChIKey of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone?
The InChIKey is NQXXPKVWKHCLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-27-11-13-28(14-12-27)10-9-17-3-2-4-18(15-17)22(30)21-16-26-29(23(21)25)20-7-5-19(24)6-8-20/h2-8,15-16H,9-14,25H2,1H3.
What are the key properties of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone?
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone has a molecular weight of 407.49 g/mol, XLogP of 2.61, 6 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-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]methanone is sourced from PubChem (CID 11531595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).