2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone

C16H19ClN6O — CID 131690029

IUPAC2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone
SMILESO=C(Cn1cc(Cl)cn1)N1CC2CCN(c3cnccn3)CC2C1
InChIInChI=1S/C16H19ClN6O/c17-14-5-20-23(10-14)11-16(24)22-7-12-1-4-21(8-13(12)9-22)15-6-18-2-3-19-15/h2-3,5-6,10,12-13H,1,4,7-9,11H2
InChIKeyFCTAUTNGCANBCW-UHFFFAOYSA-N
MW346.82 g/mol
LogP1.31
Rot. Bonds3

About 2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone

2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone (PubChem CID 131690029) has the molecular formula C16H19ClN6O and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone
PubChem CID131690029
Molecular FormulaC16H19ClN6O
Molecular Weight346.82 g/mol
Exact Mass346.13
IUPAC Name2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone
SMILESO=C(Cn1cc(Cl)cn1)N1CC2CCN(c3cnccn3)CC2C1
InChIInChI=1S/C16H19ClN6O/c17-14-5-20-23(10-14)11-16(24)22-7-12-1-4-21(8-13(12)9-22)15-6-18-2-3-19-15/h2-3,5-6,10,12-13H,1,4,7-9,11H2
InChIKeyFCTAUTNGCANBCW-UHFFFAOYSA-N
XLogP1.31
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one
CID 125222291
1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one
CID 125223130
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
CID 95042945
[(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone
CID 124802175
(3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 127021612
2-(4-chloropyrazol-1-yl)-N-(1-pyridin-2-ylpiperidin-3-yl)acetamide
CID 110107073
2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone
CID 70709104
3-[2-oxo-2-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-benzoxazol-2-one
CID 146080679
2-(4-chloropyrazol-1-yl)-1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110270623
2-(4-chloropyrazol-1-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 136526860
2-(4-chloropyrazol-1-yl)-1-[3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 110103446
2-(3-amino-1,2,4-triazol-1-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 61107847

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone (CID 131690029) is 2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone is O=C(Cn1cc(Cl)cn1)N1CC2CCN(c3cnccn3)CC2C1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone?
The InChIKey is FCTAUTNGCANBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O/c17-14-5-20-23(10-14)11-16(24)22-7-12-1-4-21(8-13(12)9-22)15-6-18-2-3-19-15/h2-3,5-6,10,12-13H,1,4,7-9,11H2.
What are the key properties of 2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone?
2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone has a molecular weight of 346.82 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone is sourced from PubChem (CID 131690029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).