(3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C17H21N5O — CID 97403176

IUPAC(3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCn1cc(N2CC[C@@H]3CN(Cc4ccncc4)C[C@H]3C2=O)cn1
InChIInChI=1S/C17H21N5O/c1-20-11-15(8-19-20)22-7-4-14-10-21(12-16(14)17(22)23)9-13-2-5-18-6-3-13/h2-3,5-6,8,11,14,16H,4,7,9-10,12H2,1H3/t14-,16-/m1/s1
InChIKeyQIYAANMHFNOIRP-GDBMZVCRSA-N
MW311.39 g/mol
LogP1.30
Rot. Bonds3

About (3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 97403176) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID97403176
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCn1cc(N2CC[C@@H]3CN(Cc4ccncc4)C[C@H]3C2=O)cn1
InChIInChI=1S/C17H21N5O/c1-20-11-15(8-19-20)22-7-4-14-10-21(12-16(14)17(22)23)9-13-2-5-18-6-3-13/h2-3,5-6,8,11,14,16H,4,7,9-10,12H2,1H3/t14-,16-/m1/s1
InChIKeyQIYAANMHFNOIRP-GDBMZVCRSA-N
XLogP1.30
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 97403176) is (3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is Cn1cc(N2CC[C@@H]3CN(Cc4ccncc4)C[C@H]3C2=O)cn1.
What is the InChIKey of (3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is QIYAANMHFNOIRP-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H21N5O/c1-20-11-15(8-19-20)22-7-4-14-10-21(12-16(14)17(22)23)9-13-2-5-18-6-3-13/h2-3,5-6,8,11,14,16H,4,7,9-10,12H2,1H3/t14-,16-/m1/s1.
What are the key properties of (3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 311.39 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 97403176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).