(3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C15H20N4O3 — CID 133119577

IUPAC(3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1n[nH]c2c1CCCC2)N1C[C@H]2CNC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H20N4O3/c20-13(12-10-3-1-2-4-11(10)17-18-12)19-6-9-5-16-7-15(9,8-19)14(21)22/h9,16H,1-8H2,(H,17,18)(H,21,22)/t9-,15-/m1/s1
InChIKeyMDAHFTUAKSNILP-RFAUZJTJSA-N
MW304.35 g/mol
LogP0.03
Rot. Bonds2

About (3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133119577) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is (3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133119577
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name(3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1n[nH]c2c1CCCC2)N1C[C@H]2CNC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H20N4O3/c20-13(12-10-3-1-2-4-11(10)17-18-12)19-6-9-5-16-7-15(9,8-19)14(21)22/h9,16H,1-8H2,(H,17,18)(H,21,22)/t9-,15-/m1/s1
InChIKeyMDAHFTUAKSNILP-RFAUZJTJSA-N
XLogP0.03
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3-aminopyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 112708550
(3-hydroxypiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 110889660
[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 137336977
(3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95868514
1-methyl-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperazine-2-carboxylic acid
CID 56721335
1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 75489364
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418
(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 154820175
(3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid
CID 171710810
4-[(3R)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97202813
4-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97202812
(3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50984042

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133119577) is (3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(c1n[nH]c2c1CCCC2)N1C[C@H]2CNC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is MDAHFTUAKSNILP-RFAUZJTJSA-N. The full InChI is InChI=1S/C15H20N4O3/c20-13(12-10-3-1-2-4-11(10)17-18-12)19-6-9-5-16-7-15(9,8-19)14(21)22/h9,16H,1-8H2,(H,17,18)(H,21,22)/t9-,15-/m1/s1.
What are the key properties of (3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133119577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).