1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

C18H26N4O3 — CID 134689079

IUPAC1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1C(Cn2cccn2)CC2CN(C(=O)C3CCOC3)CCC21
InChIInChI=1S/C18H26N4O3/c1-13(23)22-16(11-21-6-2-5-19-21)9-15-10-20(7-3-17(15)22)18(24)14-4-8-25-12-14/h2,5-6,14-17H,3-4,7-12H2,1H3
InChIKeyJRHWRAZSRMHKMY-UHFFFAOYSA-N
MW346.43 g/mol
LogP0.76
Rot. Bonds3

About 1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 134689079) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID134689079
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1C(Cn2cccn2)CC2CN(C(=O)C3CCOC3)CCC21
InChIInChI=1S/C18H26N4O3/c1-13(23)22-16(11-21-6-2-5-19-21)9-15-10-20(7-3-17(15)22)18(24)14-4-8-25-12-14/h2,5-6,14-17H,3-4,7-12H2,1H3
InChIKeyJRHWRAZSRMHKMY-UHFFFAOYSA-N
XLogP0.76
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 134689079) is 1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1C(Cn2cccn2)CC2CN(C(=O)C3CCOC3)CCC21.
What is the InChIKey of 1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is JRHWRAZSRMHKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-13(23)22-16(11-21-6-2-5-19-21)9-15-10-20(7-3-17(15)22)18(24)14-4-8-25-12-14/h2,5-6,14-17H,3-4,7-12H2,1H3.
What are the key properties of 1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 134689079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).