1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one

C21H18N4O5 — CID 7890236

IUPAC1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one
SMILESCc1ccc(C2=NN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C21H18N4O5/c1-14-4-6-15(7-5-14)17-11-18(19-3-2-10-30-19)24(22-17)21(27)13-23-12-16(25(28)29)8-9-20(23)26/h2-10,12,18H,11,13H2,1H3/t18-/m1/s1
InChIKeyNCDWJZKIVREFHR-GOSISDBHSA-N
MW406.40 g/mol
LogP3.04
Rot. Bonds5

About 1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one

1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one (PubChem CID 7890236) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one
PubChem CID7890236
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one
SMILESCc1ccc(C2=NN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C21H18N4O5/c1-14-4-6-15(7-5-14)17-11-18(19-3-2-10-30-19)24(22-17)21(27)13-23-12-16(25(28)29)8-9-20(23)26/h2-10,12,18H,11,13H2,1H3/t18-/m1/s1
InChIKeyNCDWJZKIVREFHR-GOSISDBHSA-N
XLogP3.04
TPSA110.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 7960044
3-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 45029538
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 7407270
3-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrido[2,3-d]pyrimidin-4-one
CID 18147627
1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 8530671
5-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3146335
6-chloro-3-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinazolin-4-one
CID 41074504
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone
CID 56528723
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 166182196
(5R)-3-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 40778951
2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 46805546
2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 93129302

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one (CID 7890236) is 1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one is Cc1ccc(C2=NN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)[C@@H](c3ccco3)C2)cc1.
What is the InChIKey of 1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one?
The InChIKey is NCDWJZKIVREFHR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-14-4-6-15(7-5-14)17-11-18(19-3-2-10-30-19)24(22-17)21(27)13-23-12-16(25(28)29)8-9-20(23)26/h2-10,12,18H,11,13H2,1H3/t18-/m1/s1.
What are the key properties of 1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one?
1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one has a molecular weight of 406.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one is sourced from PubChem (CID 7890236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).