(2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate

C20H20N4O5 — CID 7696632

IUPAC(2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@H]1[NH2+][C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H20N4O5/c1-13(25)23-19(21-18(20(26)27)10-14-6-3-2-4-7-14)12-17(22-23)15-8-5-9-16(11-15)24(28)29/h2-9,11,18-19,21H,10,12H2,1H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyNYDFVUOGOFWVFR-OALUTQOASA-N
MW396.40 g/mol
LogP-0.20
Rot. Bonds7

About (2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate

(2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate (PubChem CID 7696632) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate
PubChem CID7696632
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@H]1[NH2+][C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H20N4O5/c1-13(25)23-19(21-18(20(26)27)10-14-6-3-2-4-7-14)12-17(22-23)15-8-5-9-16(11-15)24(28)29/h2-9,11,18-19,21H,10,12H2,1H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyNYDFVUOGOFWVFR-OALUTQOASA-N
XLogP-0.20
TPSA132.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766450
2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 86805905
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
1-[(3S)-3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 973158
1-[(3R)-5-(3-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96543189
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145
(2S)-2-(methylazaniumyl)-3-phenylpropanoate
CID 6951134
4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 3089392
ethyl (E)-3-[3-(1H-indol-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]but-2-enoate
CID 11836519
[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1420169

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate (CID 7696632) is (2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate is CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@H]1[NH2+][C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate?
The InChIKey is NYDFVUOGOFWVFR-OALUTQOASA-N. The full InChI is InChI=1S/C20H20N4O5/c1-13(25)23-19(21-18(20(26)27)10-14-6-3-2-4-7-14)12-17(22-23)15-8-5-9-16(11-15)24(28)29/h2-9,11,18-19,21H,10,12H2,1H3,(H,26,27)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate?
(2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate has a molecular weight of 396.40 g/mol, XLogP of -0.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2-acetyl-5-(3-nitrophenyl)-3,4-dihydropyrazol-3-yl]azaniumyl]-3-phenylpropanoate is sourced from PubChem (CID 7696632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).