7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde

C87H81F3N14O9 — CID 160888710

IUPAC7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde
SMILESCN1CCN(c2ccc3cc(-c4ccn(-c5ccccc5)n4)c(=O)oc3c2)CC1.O=CC(F)(F)F.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1ccn(-c2ccccc2)n1.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1ccn[nH]1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccn(-c2ccccc2)n1
InChIInChI=1S/C23H22N4O2.C23H21N3O2.C22H20N4O2.C17H17N3O2.C2HF3O/c1-25-11-13-26(14-12-25)19-8-7-17-15-20(23(28)29-22(17)16-19)21-9-10-27(24-21)18-5-3-2-4-6-18;27-23-20(21-11-14-26(24-21)18-7-3-1-4-8-18)15-17-9-10-19(16-22(17)28-23)25-12-5-2-6-13-25;27-22-19(20-8-11-26(24-20)17-4-2-1-3-5-17)14-16-6-7-18(15-21(16)28-22)25-12-9-23-10-13-25;21-17-14(15-6-7-18-19-15)10-12-4-5-13(11-16(12)22-17)20-8-2-1-3-9-20;3-2(4,5)1-6/h2-10,15-16H,11-14H2,1H3;1,3-4,7-11,14-16H,2,5-6,12-13H2;1-8,11,14-15,23H,9-10,12-13H2;4-7,10-11H,1-3,8-9H2,(H,18,19);1H
InChIKeySNZAHCKWKAMDTC-UHFFFAOYSA-N
MW1523.69 g/mol
LogP15.01
Rot. Bonds11

About 7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde

7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde (PubChem CID 160888710) has the molecular formula C87H81F3N14O9 and a molecular weight of 1523.69 g/mol. Its IUPAC name is 7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde
PubChem CID160888710
Molecular FormulaC87H81F3N14O9
Molecular Weight1523.69 g/mol
Exact Mass1522.63
IUPAC Name7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde
SMILESCN1CCN(c2ccc3cc(-c4ccn(-c5ccccc5)n4)c(=O)oc3c2)CC1.O=CC(F)(F)F.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1ccn(-c2ccccc2)n1.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1ccn[nH]1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccn(-c2ccccc2)n1
InChIInChI=1S/C23H22N4O2.C23H21N3O2.C22H20N4O2.C17H17N3O2.C2HF3O/c1-25-11-13-26(14-12-25)19-8-7-17-15-20(23(28)29-22(17)16-19)21-9-10-27(24-21)18-5-3-2-4-6-18;27-23-20(21-11-14-26(24-21)18-7-3-1-4-8-18)15-17-9-10-19(16-22(17)28-23)25-12-5-2-6-13-25;27-22-19(20-8-11-26(24-20)17-4-2-1-3-5-17)14-16-6-7-18(15-21(16)28-22)25-12-9-23-10-13-25;21-17-14(15-6-7-18-19-15)10-12-4-5-13(11-16(12)22-17)20-8-2-1-3-9-20;3-2(4,5)1-6/h2-10,15-16H,11-14H2,1H3;1,3-4,7-11,14-16H,2,5-6,12-13H2;1-8,11,14-15,23H,9-10,12-13H2;4-7,10-11H,1-3,8-9H2,(H,18,19);1H
InChIKeySNZAHCKWKAMDTC-UHFFFAOYSA-N
XLogP15.01
TPSA248.28 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001523.69
LogP ≤ 515.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

tert-butyl 4-[3-(1-methylpyrazol-3-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;tert-butyl 4-[2-oxo-3-(1H-pyrazol-5-yl)chromen-7-yl]piperazine-1-carboxylate;3-(1-methylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;2,2,2-trifluoroacetaldehyde
CID 157979858
3-acetyl-7-piperidin-1-ylchromen-2-one;ethane;ethyl 3-oxobutanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;7-piperazin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde
CID 160960782
7-(1,4-diazepan-1-yl)-3-(5-methylpyrazolo[1,5-a]pyridin-2-yl)chromen-2-one;7-(4-ethylpiperazin-1-yl)-3-(5-methylpyrazolo[1,5-a]pyridin-2-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(5-methylpyrazolo[1,5-a]pyridin-2-yl)chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-(5-methylpyrazolo[1,5-a]pyridin-2-yl)chromen-2-one;3-(5-methylpyrazolo[1,5-a]pyridin-2-yl)-7-(4-propylpiperazin-1-yl)chromen-2-one
CID 158889349
ethyl 3-oxopentanoate;2-hydroxy-4-piperidin-1-ylbenzaldehyde;3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-ylchromen-2-one;3-(4-methyl-1H-pyrazol-5-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-propanoylchromen-2-one
CID 159382576
7-(2,5-diazabicyclo[2.2.2]octan-2-yl)-3-pyrazolo[1,5-a]pyridin-2-ylchromen-2-one;7-(1,4-diazepan-1-yl)-3-pyrazolo[1,5-a]pyridin-2-ylchromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrazolo[1,5-a]pyridin-2-ylchromen-2-one;7-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyrazolo[1,5-a]pyridin-2-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-pyrazolo[1,5-a]pyridin-2-ylchromen-2-one
CID 161575537

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde (CID 160888710) is 7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde is CN1CCN(c2ccc3cc(-c4ccn(-c5ccccc5)n4)c(=O)oc3c2)CC1.O=CC(F)(F)F.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1ccn(-c2ccccc2)n1.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1ccn[nH]1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccn(-c2ccccc2)n1.
What is the InChIKey of 7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is SNZAHCKWKAMDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2.C23H21N3O2.C22H20N4O2.C17H17N3O2.C2HF3O/c1-25-11-13-26(14-12-25)19-8-7-17-15-20(23(28)29-22(17)16-19)21-9-10-27(24-21)18-5-3-2-4-6-18;27-23-20(21-11-14-26(24-21)18-7-3-1-4-8-18)15-17-9-10-19(16-22(17)28-23)25-12-5-2-6-13-25;27-22-19(20-8-11-26(24-20)17-4-2-1-3-5-17)14-16-6-7-18(15-21(16)28-22)25-12-9-23-10-13-25;21-17-14(15-6-7-18-19-15)10-12-4-5-13(11-16(12)22-17)20-8-2-1-3-9-20;3-2(4,5)1-6/h2-10,15-16H,11-14H2,1H3;1,3-4,7-11,14-16H,2,5-6,12-13H2;1-8,11,14-15,23H,9-10,12-13H2;4-7,10-11H,1-3,8-9H2,(H,18,19);1H.
What are the key properties of 7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde?
7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 1523.69 g/mol, XLogP of 15.01, 11 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpiperazin-1-yl)-3-(1-phenylpyrazol-3-yl)chromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperazin-1-ylchromen-2-one;3-(1-phenylpyrazol-3-yl)-7-piperidin-1-ylchromen-2-one;7-piperidin-1-yl-3-(1H-pyrazol-5-yl)chromen-2-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160888710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).