(3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

C13H21N5O — CID 136585554

IUPAC(3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCc1cn(C)nc1CN1CC[C@H]2[C@@H](C1)NC(=O)N2C
InChIInChI=1S/C13H21N5O/c1-9-6-16(2)15-10(9)7-18-5-4-12-11(8-18)14-13(19)17(12)3/h6,11-12H,4-5,7-8H2,1-3H3,(H,14,19)/t11-,12+/m1/s1
InChIKeyXZXPPFUGNZOHQU-NEPJUHHUSA-N
MW263.34 g/mol
LogP0.33
Rot. Bonds2

About (3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

(3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (PubChem CID 136585554) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is (3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
PubChem CID136585554
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name(3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCc1cn(C)nc1CN1CC[C@H]2[C@@H](C1)NC(=O)N2C
InChIInChI=1S/C13H21N5O/c1-9-6-16(2)15-10(9)7-18-5-4-12-11(8-18)14-13(19)17(12)3/h6,11-12H,4-5,7-8H2,1-3H3,(H,14,19)/t11-,12+/m1/s1
InChIKeyXZXPPFUGNZOHQU-NEPJUHHUSA-N
XLogP0.33
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (CID 136585554) is (3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is Cc1cn(C)nc1CN1CC[C@H]2[C@@H](C1)NC(=O)N2C.
What is the InChIKey of (3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is XZXPPFUGNZOHQU-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H21N5O/c1-9-6-16(2)15-10(9)7-18-5-4-12-11(8-18)14-13(19)17(12)3/h6,11-12H,4-5,7-8H2,1-3H3,(H,14,19)/t11-,12+/m1/s1.
What are the key properties of (3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 263.34 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-[(1,4-dimethylpyrazol-3-yl)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 136585554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).