ethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate

C14H21BrN4O2 — CID 140700864

IUPACethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)nn(C)c1N1CCN2CCC[C@H]2C1
InChIInChI=1S/C14H21BrN4O2/c1-3-21-14(20)11-12(15)16-17(2)13(11)19-8-7-18-6-4-5-10(18)9-19/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyRQSRTYCZISTKJJ-JTQLQIEISA-N
MW357.25 g/mol
LogP1.64
Rot. Bonds3

About ethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate

ethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate (PubChem CID 140700864) has the molecular formula C14H21BrN4O2 and a molecular weight of 357.25 g/mol. Its IUPAC name is ethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate
PubChem CID140700864
Molecular FormulaC14H21BrN4O2
Molecular Weight357.25 g/mol
Exact Mass356.08
IUPAC Nameethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Br)nn(C)c1N1CCN2CCC[C@H]2C1
InChIInChI=1S/C14H21BrN4O2/c1-3-21-14(20)11-12(15)16-17(2)13(11)19-8-7-18-6-4-5-10(18)9-19/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyRQSRTYCZISTKJJ-JTQLQIEISA-N
XLogP1.64
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-bromo-1-methyl-5-morpholin-4-ylpyrazole-4-carboxylate
CID 118690377
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
1,3-dimethyl-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrazole-4-carboxylic acid
CID 63170699
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 76952249
1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 79943900
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-dimethylpyrazole-4-carboximidamide
CID 63752216
ethyl 1,3-dimethyl-4-(3-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133442414
5-(3-ethylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carboxylic acid
CID 43584669
ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate
CID 79945645
ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 124614156
ethyl 5-amino-3-cyclopentyl-1-methylpyrazole-4-carboxylate
CID 22309729
1-[1-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]pyrrolidin-3-yl]piperidine
CID 107083333

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate (CID 140700864) is ethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate is CCOC(=O)c1c(Br)nn(C)c1N1CCN2CCC[C@H]2C1.
What is the InChIKey of ethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate?
The InChIKey is RQSRTYCZISTKJJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21BrN4O2/c1-3-21-14(20)11-12(15)16-17(2)13(11)19-8-7-18-6-4-5-10(18)9-19/h10H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate?
ethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate has a molecular weight of 357.25 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-bromo-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 140700864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).