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

C24H24FN3O2 — CID 174537019

IUPAC4-(4-fluorophenyl)-7-[[(3-pentan-3-ylpyrazol-1-yl)amino]methyl]chromen-2-one
SMILESCCC(CC)c1ccn(NCc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)n1
InChIInChI=1S/C24H24FN3O2/c1-3-17(4-2)22-11-12-28(27-22)26-15-16-5-10-20-21(14-24(29)30-23(20)13-16)18-6-8-19(25)9-7-18/h5-14,17,26H,3-4,15H2,1-2H3
InChIKeyBWOXIOHCDBOCRC-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.44
Rot. Bonds7

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

4-(4-fluorophenyl)-7-[[(3-pentan-3-ylpyrazol-1-yl)amino]methyl]chromen-2-one (PubChem CID 174537019) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-[[(3-pentan-3-ylpyrazol-1-yl)amino]methyl]chromen-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-7-[[(3-pentan-3-ylpyrazol-1-yl)amino]methyl]chromen-2-one
PubChem CID174537019
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name4-(4-fluorophenyl)-7-[[(3-pentan-3-ylpyrazol-1-yl)amino]methyl]chromen-2-one
SMILESCCC(CC)c1ccn(NCc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)n1
InChIInChI=1S/C24H24FN3O2/c1-3-17(4-2)22-11-12-28(27-22)26-15-16-5-10-20-21(14-24(29)30-23(20)13-16)18-6-8-19(25)9-7-18/h5-14,17,26H,3-4,15H2,1-2H3
InChIKeyBWOXIOHCDBOCRC-UHFFFAOYSA-N
XLogP5.44
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-7-[[(3-pentan-3-ylpyrazol-1-yl)amino]methyl]chromen-2-one?
The IUPAC name of 4-(4-fluorophenyl)-7-[[(3-pentan-3-ylpyrazol-1-yl)amino]methyl]chromen-2-one (CID 174537019) is 4-(4-fluorophenyl)-7-[[(3-pentan-3-ylpyrazol-1-yl)amino]methyl]chromen-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-7-[[(3-pentan-3-ylpyrazol-1-yl)amino]methyl]chromen-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-7-[[(3-pentan-3-ylpyrazol-1-yl)amino]methyl]chromen-2-one is CCC(CC)c1ccn(NCc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)n1.
What is the InChIKey of 4-(4-fluorophenyl)-7-[[(3-pentan-3-ylpyrazol-1-yl)amino]methyl]chromen-2-one?
The InChIKey is BWOXIOHCDBOCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-3-17(4-2)22-11-12-28(27-22)26-15-16-5-10-20-21(14-24(29)30-23(20)13-16)18-6-8-19(25)9-7-18/h5-14,17,26H,3-4,15H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-7-[[(3-pentan-3-ylpyrazol-1-yl)amino]methyl]chromen-2-one?
4-(4-fluorophenyl)-7-[[(3-pentan-3-ylpyrazol-1-yl)amino]methyl]chromen-2-one has a molecular weight of 405.47 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-7-[[(3-pentan-3-ylpyrazol-1-yl)amino]methyl]chromen-2-one is sourced from PubChem (CID 174537019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).