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

C15H23BrN4O — CID 136538097

IUPAC(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCCc1[nH]nc(C(=O)N2CC3CCCN3CC2CC)c1Br
InChIInChI=1S/C15H23BrN4O/c1-3-10-8-19-7-5-6-11(19)9-20(10)15(21)14-13(16)12(4-2)17-18-14/h10-11H,3-9H2,1-2H3,(H,17,18)
InChIKeyCEXXNNCXIJKDSV-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.43
Rot. Bonds3

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

(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (PubChem CID 136538097) has the molecular formula C15H23BrN4O and a molecular weight of 355.28 g/mol. Its IUPAC name is (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
PubChem CID136538097
Molecular FormulaC15H23BrN4O
Molecular Weight355.28 g/mol
Exact Mass354.11
IUPAC Name(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCCc1[nH]nc(C(=O)N2CC3CCCN3CC2CC)c1Br
InChIInChI=1S/C15H23BrN4O/c1-3-10-8-19-7-5-6-11(19)9-20(10)15(21)14-13(16)12(4-2)17-18-14/h10-11H,3-9H2,1-2H3,(H,17,18)
InChIKeyCEXXNNCXIJKDSV-UHFFFAOYSA-N
XLogP2.43
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

N-cyclopentyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 56832112
4-bromo-5-cyclopropyl-N-[2-cyclopropyl-2-(dimethylamino)ethyl]-1H-pyrazole-3-carboxamide
CID 72151972
1-[3-(2,5-Dihydropyrrole-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 97388943
(4-Methylpiperazin-1-yl)-(5-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 97388964
[5-(2-Methylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 97461851
(2-Methylpyrrolidin-1-yl)-(5-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 118738737
(5-Ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 118742230
[5-(3-Methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 118742237
N-cyclohexyl-N-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 42873446
(4-propan-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanone
CID 42873447
1-[3-(Pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL]hexan-1-one
CID 46075105
5-isopentyl-N,N-dimethyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914410

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The IUPAC name of (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (CID 136538097) is (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.
What is the SMILES notation for (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The canonical SMILES for (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is CCc1[nH]nc(C(=O)N2CC3CCCN3CC2CC)c1Br.
What is the InChIKey of (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The InChIKey is CEXXNNCXIJKDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O/c1-3-10-8-19-7-5-6-11(19)9-20(10)15(21)14-13(16)12(4-2)17-18-14/h10-11H,3-9H2,1-2H3,(H,17,18).
What are the key properties of (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone has a molecular weight of 355.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is sourced from PubChem (CID 136538097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).