6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one

C33H31F3N4O4 — CID 98133775

IUPAC6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c([C@H](c2ccccc2)N2CCN(C)CC2)c1O
InChIInChI=1S/C33H31F3N4O4/c1-3-21-18-25-29(42)31(43-24-19-37-40(20-24)23-12-8-5-9-13-23)32(33(34,35)36)44-30(25)26(28(21)41)27(22-10-6-4-7-11-22)39-16-14-38(2)15-17-39/h4-13,18-20,27,41H,3,14-17H2,1-2H3/t27-/m0/s1
InChIKeyKFNLGKMSQIAJTK-MHZLTWQESA-N
MW604.63 g/mol
LogP6.39
Rot. Bonds7

About 6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one

6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 98133775) has the molecular formula C33H31F3N4O4 and a molecular weight of 604.63 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one
PubChem CID98133775
Molecular FormulaC33H31F3N4O4
Molecular Weight604.63 g/mol
Exact Mass604.23
IUPAC Name6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c([C@H](c2ccccc2)N2CCN(C)CC2)c1O
InChIInChI=1S/C33H31F3N4O4/c1-3-21-18-25-29(42)31(43-24-19-37-40(20-24)23-12-8-5-9-13-23)32(33(34,35)36)44-30(25)26(28(21)41)27(22-10-6-4-7-11-22)39-16-14-38(2)15-17-39/h4-13,18-20,27,41H,3,14-17H2,1-2H3/t27-/m0/s1
InChIKeyKFNLGKMSQIAJTK-MHZLTWQESA-N
XLogP6.39
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one with MolForge

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

Launch Full Analysis

Related Compounds

7-ethoxy-6-ethyl-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one
CID 4108729
6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(S)-phenyl(piperidin-1-yl)methyl]chromen-4-one
CID 42235472
7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
CID 1330568
ethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate
CID 6162891
4-(1-phenylpyrazol-4-yl)oxyphenol
CID 117229486
5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid
CID 71766102
6-ethyl-7-hydroxy-8-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
CID 42235484
1-benzhydryl-4-methylpiperazine
CID 6726
(4-benzhydrylpiperazin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 9041268
[6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 2312977
7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane
CID 164603707
2-(1-phenylpyrazol-4-yl)oxyphenol
CID 117229212

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one (CID 98133775) is 6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one is CCc1cc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c([C@H](c2ccccc2)N2CCN(C)CC2)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is KFNLGKMSQIAJTK-MHZLTWQESA-N. The full InChI is InChI=1S/C33H31F3N4O4/c1-3-21-18-25-29(42)31(43-24-19-37-40(20-24)23-12-8-5-9-13-23)32(33(34,35)36)44-30(25)26(28(21)41)27(22-10-6-4-7-11-22)39-16-14-38(2)15-17-39/h4-13,18-20,27,41H,3,14-17H2,1-2H3/t27-/m0/s1.
What are the key properties of 6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one?
6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 604.63 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-8-[(S)-(4-methylpiperazin-1-yl)-phenylmethyl]-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 98133775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).