3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione

C27H23N5O4 — CID 3586779

IUPAC3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1N=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C27H23N5O4/c33-24-21(15-18-9-5-6-12-22(18)36-24)23-19(17-31(30-23)20-10-3-1-4-11-20)16-28-32-25(34)27(29-26(32)35)13-7-2-8-14-27/h1,3-6,9-12,15-17H,2,7-8,13-14H2,(H,29,35)
InChIKeySTQRHWFFPHHYIS-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.23
Rot. Bonds4

About 3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 3586779) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID3586779
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1N=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C27H23N5O4/c33-24-21(15-18-9-5-6-12-22(18)36-24)23-19(17-31(30-23)20-10-3-1-4-11-20)16-28-32-25(34)27(29-26(32)35)13-7-2-8-14-27/h1,3-6,9-12,15-17H,2,7-8,13-14H2,(H,29,35)
InChIKeySTQRHWFFPHHYIS-UHFFFAOYSA-N
XLogP4.23
TPSA109.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one
CID 9014471
3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 2319465
3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 5083663
N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 5234334
5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 55352870
1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-piperidin-1-ylmethanimine
CID 2371856
2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 75460469
3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one
CID 23797018
3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one
CID 71900301
N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 23931111
3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 2436493
2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide
CID 6903034

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 3586779) is 3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCCCC2)C(=O)N1N=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is STQRHWFFPHHYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c33-24-21(15-18-9-5-6-12-22(18)36-24)23-19(17-31(30-23)20-10-3-1-4-11-20)16-28-32-25(34)27(29-26(32)35)13-7-2-8-14-27/h1,3-6,9-12,15-17H,2,7-8,13-14H2,(H,29,35).
What are the key properties of 3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 481.51 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 3586779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).