(3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C18H18N4O6 — CID 120690463

IUPAC(3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1ccn(-c2ccccc2[N+](=O)[O-])n1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H18N4O6/c23-16(20-9-12-10-28-8-6-18(12,11-20)17(24)25)13-5-7-21(19-13)14-3-1-2-4-15(14)22(26)27/h1-5,7,12H,6,8-11H2,(H,24,25)/t12-,18+/m0/s1
InChIKeyLZWATNOXCIHDTE-KPZWWZAWSA-N
MW386.36 g/mol
LogP1.34
Rot. Bonds4

About (3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120690463) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is (3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120690463
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name(3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1ccn(-c2ccccc2[N+](=O)[O-])n1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H18N4O6/c23-16(20-9-12-10-28-8-6-18(12,11-20)17(24)25)13-5-7-21(19-13)14-3-1-2-4-15(14)22(26)27/h1-5,7,12H,6,8-11H2,(H,24,25)/t12-,18+/m0/s1
InChIKeyLZWATNOXCIHDTE-KPZWWZAWSA-N
XLogP1.34
TPSA127.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.34
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'}

Analyze (3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627024
(3aS,7aS)-2-(1-propan-2-ylpyrazole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627271
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626671
(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
(3aS,7aS)-2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628589
(3aS,7aS)-2-(5-methyl-1H-pyrazole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626839
(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
(3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626925
(3aS,7aS)-2-(1,3,5-trimethylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628955
(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120688303

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120690463) is (3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(c1ccn(-c2ccccc2[N+](=O)[O-])n1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is LZWATNOXCIHDTE-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H18N4O6/c23-16(20-9-12-10-28-8-6-18(12,11-20)17(24)25)13-5-7-21(19-13)14-3-1-2-4-15(14)22(26)27/h1-5,7,12H,6,8-11H2,(H,24,25)/t12-,18+/m0/s1.
What are the key properties of (3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 386.36 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120690463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).