1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one

C16H23N3O2 — CID 7334214

IUPAC1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one
SMILESCCC(=O)N1N=C2[C@H]([C@H]1c1ccco1)[C@H](C)N(C)C[C@@H]2C
InChIInChI=1S/C16H23N3O2/c1-5-13(20)19-16(12-7-6-8-21-12)14-11(3)18(4)9-10(2)15(14)17-19/h6-8,10-11,14,16H,5,9H2,1-4H3/t10-,11-,14+,16+/m0/s1
InChIKeyURLGZASRDBGECB-FNNPODNZSA-N
MW289.38 g/mol
LogP2.52
Rot. Bonds2

About 1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one

1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one (PubChem CID 7334214) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one
PubChem CID7334214
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one
SMILESCCC(=O)N1N=C2[C@H]([C@H]1c1ccco1)[C@H](C)N(C)C[C@@H]2C
InChIInChI=1S/C16H23N3O2/c1-5-13(20)19-16(12-7-6-8-21-12)14-11(3)18(4)9-10(2)15(14)17-19/h6-8,10-11,14,16H,5,9H2,1-4H3/t10-,11-,14+,16+/m0/s1
InChIKeyURLGZASRDBGECB-FNNPODNZSA-N
XLogP2.52
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one?
The IUPAC name of 1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one (CID 7334214) is 1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one?
The canonical SMILES for 1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one is CCC(=O)N1N=C2[C@H]([C@H]1c1ccco1)[C@H](C)N(C)C[C@@H]2C.
What is the InChIKey of 1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one?
The InChIKey is URLGZASRDBGECB-FNNPODNZSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-13(20)19-16(12-7-6-8-21-12)14-11(3)18(4)9-10(2)15(14)17-19/h6-8,10-11,14,16H,5,9H2,1-4H3/t10-,11-,14+,16+/m0/s1.
What are the key properties of 1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one?
1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one has a molecular weight of 289.38 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,4S,7S)-3-(furan-2-yl)-4,5,7-trimethyl-3a,4,6,7-tetrahydro-3H-pyrazolo[4,3-c]pyridin-2-yl]propan-1-one is sourced from PubChem (CID 7334214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).