1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid

C14H14N4O2 — CID 156694049

IUPAC1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cnccn2)c2c1C1CCCC1C2
InChIInChI=1S/C14H14N4O2/c19-14(20)13-12-9-3-1-2-8(9)6-10(12)18(17-13)11-7-15-4-5-16-11/h4-5,7-9H,1-3,6H2,(H,19,20)
InChIKeySLVGZFSNCZMTRG-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.80
Rot. Bonds2

About 1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid

1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid (PubChem CID 156694049) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid
PubChem CID156694049
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cnccn2)c2c1C1CCCC1C2
InChIInChI=1S/C14H14N4O2/c19-14(20)13-12-9-3-1-2-8(9)6-10(12)18(17-13)11-7-15-4-5-16-11/h4-5,7-9H,1-3,6H2,(H,19,20)
InChIKeySLVGZFSNCZMTRG-UHFFFAOYSA-N
XLogP1.80
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide
CID 135305269
methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
CID 121373444
N-tert-butyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 75600426
(5aR,6aS)-1-pyrazin-2-yl-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indole-3-carboxylic acid
CID 175221278
1-(1-pyrazin-2-ylpiperidin-2-yl)ethanone
CID 63845687
(2S,4S)-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 51030838
1,1,3-trimethyl-3-(1-pyrazin-2-ylpiperidin-4-yl)urea
CID 166603322
(3R)-5-oxo-1-pyrazin-2-ylpyrrolidine-3-carboxylic acid
CID 28875657
2-(1-pyrazin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879709
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
CID 95042945
(2R,4R)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
CID 175783507
6-oxo-1-pyrazin-2-yl-4,5-dihydropyridazine-3-carboxylic acid
CID 81042683

Frequently Asked Questions

What is the IUPAC name of 1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid?
The IUPAC name of 1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid (CID 156694049) is 1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2cnccn2)c2c1C1CCCC1C2.
What is the InChIKey of 1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid?
The InChIKey is SLVGZFSNCZMTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c19-14(20)13-12-9-3-1-2-8(9)6-10(12)18(17-13)11-7-15-4-5-16-11/h4-5,7-9H,1-3,6H2,(H,19,20).
What are the key properties of 1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid?
1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid is sourced from PubChem (CID 156694049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).