(3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C13H16N4O6 — CID 120627765

IUPAC(3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H16N4O6/c18-11(6-16-5-10(3-14-16)17(21)22)15-4-9-7-23-2-1-13(9,8-15)12(19)20/h3,5,9H,1-2,4,6-8H2,(H,19,20)/t9-,13+/m0/s1
InChIKeyHFSWHNSLOIXNLQ-TVQRCGJNSA-N
MW324.29 g/mol
LogP-0.26
Rot. Bonds4

About (3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627765) has the molecular formula C13H16N4O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627765
Molecular FormulaC13H16N4O6
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC Name(3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H16N4O6/c18-11(6-16-5-10(3-14-16)17(21)22)15-4-9-7-23-2-1-13(9,8-15)12(19)20/h3,5,9H,1-2,4,6-8H2,(H,19,20)/t9-,13+/m0/s1
InChIKeyHFSWHNSLOIXNLQ-TVQRCGJNSA-N
XLogP-0.26
TPSA127.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
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

(3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629154
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 106672071
(3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628459
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 700883
(3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627345
2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 104630428
(3aS,7aS)-2-[3-(4-fluorophenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628090
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 115775334
(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81125826
(3aR,7aR)-2-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137342174

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627765) is (3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(Cn1cc([N+](=O)[O-])cn1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is HFSWHNSLOIXNLQ-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H16N4O6/c18-11(6-16-5-10(3-14-16)17(21)22)15-4-9-7-23-2-1-13(9,8-15)12(19)20/h3,5,9H,1-2,4,6-8H2,(H,19,20)/t9-,13+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 324.29 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).