(3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H16N4O5 — CID 120682761

IUPAC(3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1n[nH]c2ccc([N+](=O)[O-])cc12)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H16N4O5/c21-14(19-7-9-2-1-5-16(9,8-19)15(22)23)13-11-6-10(20(24)25)3-4-12(11)17-18-13/h3-4,6,9H,1-2,5,7-8H2,(H,17,18)(H,22,23)/t9-,16+/m0/s1
InChIKeyKPRQISDWWNERNC-XXFAHNHDSA-N
MW344.33 g/mol
LogP1.80
Rot. Bonds3

About (3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682761) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is (3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682761
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name(3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1n[nH]c2ccc([N+](=O)[O-])cc12)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H16N4O5/c21-14(19-7-9-2-1-5-16(9,8-19)15(22)23)13-11-6-10(20(24)25)3-4-12(11)17-18-13/h3-4,6,9H,1-2,5,7-8H2,(H,17,18)(H,22,23)/t9-,16+/m0/s1
InChIKeyKPRQISDWWNERNC-XXFAHNHDSA-N
XLogP1.80
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
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

(3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682841
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 120805645
4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid
CID 119239312
(3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 137168796
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 119539126
(3aS,6aR)-2-(3-methyl-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683422
(3aS,6aR)-2-(4-cyano-6-nitroquinolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063272
(3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682869
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride
CID 120743019
N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119479853
[(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 96534646
N-cycloheptyl-5-nitro-1H-indazole-3-carboxamide
CID 35375238

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682761) is (3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(c1n[nH]c2ccc([N+](=O)[O-])cc12)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is KPRQISDWWNERNC-XXFAHNHDSA-N. The full InChI is InChI=1S/C16H16N4O5/c21-14(19-7-9-2-1-5-16(9,8-19)15(22)23)13-11-6-10(20(24)25)3-4-12(11)17-18-13/h3-4,6,9H,1-2,5,7-8H2,(H,17,18)(H,22,23)/t9-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(5-nitro-1H-indazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).