7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

C14H18N4O5 — CID 122066995

IUPAC7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1nnc2n1CC(C(=O)O)N(C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C)C2
InChIInChI=1S/C14H18N4O5/c1-6-15-16-8-5-18(7(12(20)21)4-17(6)8)11(19)9-10(13(22)23)14(9,2)3/h7,9-10H,4-5H2,1-3H3,(H,20,21)(H,22,23)/t7?,9-,10+/m0/s1
InChIKeyKLXCGIVTYWXPKF-VYDKEIKOSA-N
MW322.32 g/mol
LogP-0.26
Rot. Bonds3

About 7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 122066995) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is 7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
PubChem CID122066995
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Name7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1nnc2n1CC(C(=O)O)N(C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C)C2
InChIInChI=1S/C14H18N4O5/c1-6-15-16-8-5-18(7(12(20)21)4-17(6)8)11(19)9-10(13(22)23)14(9,2)3/h7,9-10H,4-5H2,1-3H3,(H,20,21)(H,22,23)/t7?,9-,10+/m0/s1
InChIKeyKLXCGIVTYWXPKF-VYDKEIKOSA-N
XLogP-0.26
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(4,4-dimethylcyclohexanecarbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
CID 154761792
(6R)-3-methyl-7-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 129470260
7-(4-benzylpiperidine-1-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122072792
3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122072705
3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122046657
7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 138002019
7-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122046659
7-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122046550
3-methyl-7-[(5-methylsulfanylthiophen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122046536
7-[4-(3,4-dichlorophenyl)butyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122046586
cis-(1R,3S)-3-(3,5-dioxopiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114092529
7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122046641

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The IUPAC name of 7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 122066995) is 7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is Cc1nnc2n1CC(C(=O)O)N(C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C)C2.
What is the InChIKey of 7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The InChIKey is KLXCGIVTYWXPKF-VYDKEIKOSA-N. The full InChI is InChI=1S/C14H18N4O5/c1-6-15-16-8-5-18(7(12(20)21)4-17(6)8)11(19)9-10(13(22)23)14(9,2)3/h7,9-10H,4-5H2,1-3H3,(H,20,21)(H,22,23)/t7?,9-,10+/m0/s1.
What are the key properties of 7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,3S)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 122066995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).