7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one

C24H23F2N3O2 — CID 174551404

IUPAC7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one
SMILESCCC(F)(CC)c1ccn(NCc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)n1
InChIInChI=1S/C24H23F2N3O2/c1-3-24(26,4-2)22-11-12-29(28-22)27-15-16-5-10-19-20(14-23(30)31-21(19)13-16)17-6-8-18(25)9-7-17/h5-14,27H,3-4,15H2,1-2H3
InChIKeyQCYGIXRFJYRCLI-UHFFFAOYSA-N
MW423.46 g/mol
LogP5.52
Rot. Bonds7

About 7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one

7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one (PubChem CID 174551404) has the molecular formula C24H23F2N3O2 and a molecular weight of 423.46 g/mol. Its IUPAC name is 7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one.

Molecular Properties

Compound Name7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one
PubChem CID174551404
Molecular FormulaC24H23F2N3O2
Molecular Weight423.46 g/mol
Exact Mass423.18
IUPAC Name7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one
SMILESCCC(F)(CC)c1ccn(NCc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)n1
InChIInChI=1S/C24H23F2N3O2/c1-3-24(26,4-2)22-11-12-29(28-22)27-15-16-5-10-19-20(14-23(30)31-21(19)13-16)17-6-8-18(25)9-7-17/h5-14,27H,3-4,15H2,1-2H3
InChIKeyQCYGIXRFJYRCLI-UHFFFAOYSA-N
XLogP5.52
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one?
The IUPAC name of 7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one (CID 174551404) is 7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one.
What is the SMILES notation for 7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one?
The canonical SMILES for 7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one is CCC(F)(CC)c1ccn(NCc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)n1.
What is the InChIKey of 7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one?
The InChIKey is QCYGIXRFJYRCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O2/c1-3-24(26,4-2)22-11-12-29(28-22)27-15-16-5-10-19-20(14-23(30)31-21(19)13-16)17-6-8-18(25)9-7-17/h5-14,27H,3-4,15H2,1-2H3.
What are the key properties of 7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one?
7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one has a molecular weight of 423.46 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[3-(3-fluoropentan-3-yl)pyrazol-1-yl]amino]methyl]-4-(4-fluorophenyl)chromen-2-one is sourced from PubChem (CID 174551404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).