1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C16H24N4O — CID 70713403

IUPAC1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESO=C(CCc1n[nH]c2c1CCCC2)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C16H24N4O/c21-16(20-8-7-11-9-17-10-15(11)20)6-5-14-12-3-1-2-4-13(12)18-19-14/h11,15,17H,1-10H2,(H,18,19)/t11-,15+/m0/s1
InChIKeyRIQCUSKXBZZTBP-XHDPSFHLSA-N
MW288.40 g/mol
LogP1.04
Rot. Bonds3

About 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 70713403) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID70713403
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESO=C(CCc1n[nH]c2c1CCCC2)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C16H24N4O/c21-16(20-8-7-11-9-17-10-15(11)20)6-5-14-12-3-1-2-4-13(12)18-19-14/h11,15,17H,1-10H2,(H,18,19)/t11-,15+/m0/s1
InChIKeyRIQCUSKXBZZTBP-XHDPSFHLSA-N
XLogP1.04
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one with MolForge

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Related Compounds

N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
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CID 70759251
N-{[(2S,4S)-4-fluoro-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidin-2-yl]methyl}cyclohexanecarboxamide
CID 70730025
(3R*,4S*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine
CID 72838660
pyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 94913763
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 97266107
N-({(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl}methyl)methanesulfonamide
CID 70779045
3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 72924756
N-[[4-fluoro-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]cyclohexanecarboxamide
CID 77847901
4-(fluoromethyl)-1-{1-[(4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
CID 126899874
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 136565864
3-cyclobutyl-5-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 31258820

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 70713403) is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is O=C(CCc1n[nH]c2c1CCCC2)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is RIQCUSKXBZZTBP-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H24N4O/c21-16(20-8-7-11-9-17-10-15(11)20)6-5-14-12-3-1-2-4-13(12)18-19-14/h11,15,17H,1-10H2,(H,18,19)/t11-,15+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 288.40 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 70713403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).