1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C14H23ClN4 — CID 102681848

IUPAC1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCc1nn(C)c(CN2CCCC3CNCC32)c1Cl
InChIInChI=1S/C14H23ClN4/c1-3-11-14(15)13(18(2)17-11)9-19-6-4-5-10-7-16-8-12(10)19/h10,12,16H,3-9H2,1-2H3
InChIKeyBSYSBCXSFFXJCR-UHFFFAOYSA-N
MW282.82 g/mol
LogP1.82
Rot. Bonds3

About 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102681848) has the molecular formula C14H23ClN4 and a molecular weight of 282.82 g/mol. Its IUPAC name is 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102681848
Molecular FormulaC14H23ClN4
Molecular Weight282.82 g/mol
Exact Mass282.16
IUPAC Name1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCc1nn(C)c(CN2CCCC3CNCC32)c1Cl
InChIInChI=1S/C14H23ClN4/c1-3-11-14(15)13(18(2)17-11)9-19-6-4-5-10-7-16-8-12(10)19/h10,12,16H,3-9H2,1-2H3
InChIKeyBSYSBCXSFFXJCR-UHFFFAOYSA-N
XLogP1.82
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102681848) is 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CCc1nn(C)c(CN2CCCC3CNCC32)c1Cl.
What is the InChIKey of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is BSYSBCXSFFXJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4/c1-3-11-14(15)13(18(2)17-11)9-19-6-4-5-10-7-16-8-12(10)19/h10,12,16H,3-9H2,1-2H3.
What are the key properties of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 282.82 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102681848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).