(3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole

C14H13N3O3 — CID 7065439

IUPAC(3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccco2)C1
InChIInChI=1S/C14H13N3O3/c1-10-9-13(14-3-2-8-20-14)16(15-10)11-4-6-12(7-5-11)17(18)19/h2-8,13H,9H2,1H3/t13-/m0/s1
InChIKeyFNIYWLDEOSHKTD-ZDUSSCGKSA-N
MW271.28 g/mol
LogP3.52
Rot. Bonds3

About (3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole

(3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole (PubChem CID 7065439) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
PubChem CID7065439
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccco2)C1
InChIInChI=1S/C14H13N3O3/c1-10-9-13(14-3-2-8-20-14)16(15-10)11-4-6-12(7-5-11)17(18)19/h2-8,13H,9H2,1H3/t13-/m0/s1
InChIKeyFNIYWLDEOSHKTD-ZDUSSCGKSA-N
XLogP3.52
TPSA71.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3R)-3-(furan-2-yl)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 95989229
(3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
CID 99901379
(3S,5R)-3,5-bis(furan-2-yl)-2-(4-methylphenyl)-6-nitro-4,5-dihydro-3H-1,2,4-triazine
CID 7206652
3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid
CID 127041578
2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one
CID 71520775
6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one
CID 52938362
1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 7890236
2-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-5-nitropyridine
CID 133334695
1-[5-(furan-2-yl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 15716865
2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 46805546
(4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 5378480
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 (3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The IUPAC name of (3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole (CID 7065439) is (3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The canonical SMILES for (3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole is CC1=NN(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccco2)C1.
What is the InChIKey of (3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The InChIKey is FNIYWLDEOSHKTD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-10-9-13(14-3-2-8-20-14)16(15-10)11-4-6-12(7-5-11)17(18)19/h2-8,13H,9H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole?
(3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole has a molecular weight of 271.28 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 7065439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).