(3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone

C14H22N4O — CID 66120755

IUPAC(3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCCc1cc(C(=O)N2C(C)CC3CNCC32)n(C)n1
InChIInChI=1S/C14H22N4O/c1-4-11-6-12(17(3)16-11)14(19)18-9(2)5-10-7-15-8-13(10)18/h6,9-10,13,15H,4-5,7-8H2,1-3H3
InChIKeyYGKCVHYFVUJQKN-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.80
Rot. Bonds2

About (3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone

(3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone (PubChem CID 66120755) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is (3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone.

Molecular Properties

Compound Name(3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
PubChem CID66120755
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name(3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCCc1cc(C(=O)N2C(C)CC3CNCC32)n(C)n1
InChIInChI=1S/C14H22N4O/c1-4-11-6-12(17(3)16-11)14(19)18-9(2)5-10-7-15-8-13(10)18/h6,9-10,13,15H,4-5,7-8H2,1-3H3
InChIKeyYGKCVHYFVUJQKN-UHFFFAOYSA-N
XLogP0.80
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The IUPAC name of (3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone (CID 66120755) is (3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone.
What is the SMILES notation for (3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The canonical SMILES for (3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone is CCc1cc(C(=O)N2C(C)CC3CNCC32)n(C)n1.
What is the InChIKey of (3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The InChIKey is YGKCVHYFVUJQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-4-11-6-12(17(3)16-11)14(19)18-9(2)5-10-7-15-8-13(10)18/h6,9-10,13,15H,4-5,7-8H2,1-3H3.
What are the key properties of (3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
(3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone has a molecular weight of 262.36 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone is sourced from PubChem (CID 66120755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).