2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide

C26H20N4O4 — CID 6903034

IUPAC2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)c(C)o1
InChIInChI=1S/C26H20N4O4/c1-16-12-21(17(2)33-16)25(31)28-27-14-19-15-30(20-9-4-3-5-10-20)29-24(19)22-13-18-8-6-7-11-23(18)34-26(22)32/h3-15H,1-2H3,(H,28,31)/b27-14+
InChIKeyHQOPYTZJIQQEGC-MZJWZYIUSA-N
MW452.47 g/mol
LogP4.62
Rot. Bonds5

About 2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide

2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide (PubChem CID 6903034) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide
PubChem CID6903034
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Name2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)c(C)o1
InChIInChI=1S/C26H20N4O4/c1-16-12-21(17(2)33-16)25(31)28-27-14-19-15-30(20-9-4-3-5-10-20)29-24(19)22-13-18-8-6-7-11-23(18)34-26(22)32/h3-15H,1-2H3,(H,28,31)/b27-14+
InChIKeyHQOPYTZJIQQEGC-MZJWZYIUSA-N
XLogP4.62
TPSA102.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 75460469
N-[(Z)-[3-(2,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 8518699
N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 5234334
4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
CID 155815743
3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one
CID 71900301
3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one
CID 9014471
3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 5083663
3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 2319465
N,N-dimethyl-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide
CID 2140151
N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1288654
3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one
CID 23797018
3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate
CID 2333871

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide (CID 6903034) is 2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide is Cc1cc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)c(C)o1.
What is the InChIKey of 2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide?
The InChIKey is HQOPYTZJIQQEGC-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-16-12-21(17(2)33-16)25(31)28-27-14-19-15-30(20-9-4-3-5-10-20)29-24(19)22-13-18-8-6-7-11-23(18)34-26(22)32/h3-15H,1-2H3,(H,28,31)/b27-14+.
What are the key properties of 2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide?
2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide is sourced from PubChem (CID 6903034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).