5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

C18H23N3O3 — CID 95120012

IUPAC5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESCOc1ccc(CC[C@@H](C)N2CCn3nc(C(=O)O)cc3C2)cc1
InChIInChI=1S/C18H23N3O3/c1-13(3-4-14-5-7-16(24-2)8-6-14)20-9-10-21-15(12-20)11-17(19-21)18(22)23/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyXNCBQVIXFKWGQM-CYBMUJFWSA-N
MW329.40 g/mol
LogP2.43
Rot. Bonds6

About 5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid (PubChem CID 95120012) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
PubChem CID95120012
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESCOc1ccc(CC[C@@H](C)N2CCn3nc(C(=O)O)cc3C2)cc1
InChIInChI=1S/C18H23N3O3/c1-13(3-4-14-5-7-16(24-2)8-6-14)20-9-10-21-15(12-20)11-17(19-21)18(22)23/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyXNCBQVIXFKWGQM-CYBMUJFWSA-N
XLogP2.43
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-methoxyphenyl)butan-2-yl]morpholine
CID 2846261
[1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 45172354
1-(4-methoxyphenyl)sulfonyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 1151854
1-(4-methoxyphenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazine
CID 1151852
1-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)butan-2-yl]piperazine
CID 2846364
5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrazine-2-carboxylic acid
CID 122047940
1-(2,5-dimethylphenyl)-4-[(2S)-4-(4-methoxyphenyl)butan-2-yl]piperazine
CID 7441278
5-[4-(4-methoxyphenyl)butan-2-ylcarbamoyl]pyrazine-2-carboxylic acid
CID 120684984
[(3R)-1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]piperidin-3-yl]methanol
CID 30982517
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
1,4-bis[1-(4-methoxyphenyl)pentan-3-yl]piperazine
CID 3064083
2-[4-(4-methoxyphenyl)butan-2-yl-methylamino]propanoic acid
CID 65059878

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid (CID 95120012) is 5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid is COc1ccc(CC[C@@H](C)N2CCn3nc(C(=O)O)cc3C2)cc1.
What is the InChIKey of 5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The InChIKey is XNCBQVIXFKWGQM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13(3-4-14-5-7-16(24-2)8-6-14)20-9-10-21-15(12-20)11-17(19-21)18(22)23/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,22,23)/t13-/m1/s1.
What are the key properties of 5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 95120012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).