1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C17H17N3O4 — CID 40819680

IUPAC1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2c(C)coc2C)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4/c1-10-9-24-11(2)17(10)15-8-16(19(18-15)12(3)21)13-5-4-6-14(7-13)20(22)23/h4-7,9,16H,8H2,1-3H3/t16-/m0/s1
InChIKeyYWKKCNFWHSDUGO-INIZCTEOSA-N
MW327.34 g/mol
LogP3.50
Rot. Bonds3

About 1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 40819680) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID40819680
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2c(C)coc2C)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4/c1-10-9-24-11(2)17(10)15-8-16(19(18-15)12(3)21)13-5-4-6-14(7-13)20(22)23/h4-7,9,16H,8H2,1-3H3/t16-/m0/s1
InChIKeyYWKKCNFWHSDUGO-INIZCTEOSA-N
XLogP3.50
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.50
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

1-[(3R)-5-(5-methylfuran-2-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 973161
1-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092953
1-[(3R)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092954
1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766450
5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 135970115
4-[(3R)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1009813
[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1420169
1-[5-(furan-2-yl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 15716865
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 40819680) is 1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2c(C)coc2C)C[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is YWKKCNFWHSDUGO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-10-9-24-11(2)17(10)15-8-16(19(18-15)12(3)21)13-5-4-6-14(7-13)20(22)23/h4-7,9,16H,8H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 327.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 40819680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).