1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one

C14H21N5O3 — CID 4769395

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCN3CCCC3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N5O3/c1-11-13(19(21)22)10-18(15-11)6-4-14(20)17-8-7-16-5-2-3-12(16)9-17/h10,12H,2-9H2,1H3
InChIKeyZYWBUIPAXPQFOV-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.80
Rot. Bonds4

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one (PubChem CID 4769395) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
PubChem CID4769395
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCN3CCCC3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N5O3/c1-11-13(19(21)22)10-18(15-11)6-4-14(20)17-8-7-16-5-2-3-12(16)9-17/h10,12H,2-9H2,1H3
InChIKeyZYWBUIPAXPQFOV-UHFFFAOYSA-N
XLogP0.80
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297160
N-cyclopentyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539729
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560342
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19560339
N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539994
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone
CID 66122825
3-(4-methylpyrazol-1-yl)-1-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 95289673
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103733605
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958410
(3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95336608
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutanenitrile
CID 116999324
1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 119381813

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one (CID 4769395) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one is Cc1nn(CCC(=O)N2CCN3CCCC3C2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is ZYWBUIPAXPQFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-11-13(19(21)22)10-18(15-11)6-4-14(20)17-8-7-16-5-2-3-12(16)9-17/h10,12H,2-9H2,1H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 307.35 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 4769395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).