bis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid

C30H34N12O2 — CID 158628955

IUPACbis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid
SMILESCc1cc(-c2cnc(C(=O)O)cn2)n(C)n1.Cc1cnc(-c2cc(C)nn2C)cn1.Cc1cnc(-c2cc(C)nn2C)cn1
InChIInChI=1S/C10H10N4O2.2C10H12N4/c1-6-3-9(14(2)13-6)7-4-12-8(5-11-7)10(15)16;2*1-7-4-10(14(3)13-7)9-6-11-8(2)5-12-9/h3-5H,1-2H3,(H,15,16);2*4-6H,1-3H3
InChIKeyHYYIRYSKPWZCIC-UHFFFAOYSA-N
MW594.68 g/mol
LogP3.87
Rot. Bonds4

About bis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid

bis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid (PubChem CID 158628955) has the molecular formula C30H34N12O2 and a molecular weight of 594.68 g/mol. Its IUPAC name is bis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Namebis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid
PubChem CID158628955
Molecular FormulaC30H34N12O2
Molecular Weight594.68 g/mol
Exact Mass594.29
IUPAC Namebis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid
SMILESCc1cc(-c2cnc(C(=O)O)cn2)n(C)n1.Cc1cnc(-c2cc(C)nn2C)cn1.Cc1cnc(-c2cc(C)nn2C)cn1
InChIInChI=1S/C10H10N4O2.2C10H12N4/c1-6-3-9(14(2)13-6)7-4-12-8(5-11-7)10(15)16;2*1-7-4-10(14(3)13-7)9-6-11-8(2)5-12-9/h3-5H,1-2H3,(H,15,16);2*4-6H,1-3H3
InChIKeyHYYIRYSKPWZCIC-UHFFFAOYSA-N
XLogP3.87
TPSA168.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

Iridium;3-phenylpyridazine;pyrazine-2-carboxylic acid
CID 57739255
5-(2,5-Dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid
CID 58970572
5-(2-Pyridin-3-ylpyrazol-3-yl)pyrazine-2-carboxylic acid
CID 141118088
N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 158663377
Ethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid
CID 159676411
tert-butyl N-[5-(2,5-dimethylpyrazol-3-yl)pyrazin-2-yl]carbamate;2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine;5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid
CID 160382639
6-(2-Methylpyrazol-3-yl)pyrazine-2-carboxylic acid
CID 177762099
5-Pyrazolo[1,5-a]pyridin-7-ylpyrazine-2-carboxylic acid
CID 122568308
6-Pyrazolo[1,5-a]pyridin-7-ylpyrazine-2-carboxylic acid
CID 122571442
6-[(6-Methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyrazine-2-carboxylic acid
CID 158313939
5-(2-Methylpyrazol-3-yl)pyrazine-2-carboxylicacid
CID 177798165

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid?
The IUPAC name of bis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid (CID 158628955) is bis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid.
What is the SMILES notation for bis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid?
The canonical SMILES for bis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid is Cc1cc(-c2cnc(C(=O)O)cn2)n(C)n1.Cc1cnc(-c2cc(C)nn2C)cn1.Cc1cnc(-c2cc(C)nn2C)cn1.
What is the InChIKey of bis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid?
The InChIKey is HYYIRYSKPWZCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2.2C10H12N4/c1-6-3-9(14(2)13-6)7-4-12-8(5-11-7)10(15)16;2*1-7-4-10(14(3)13-7)9-6-11-8(2)5-12-9/h3-5H,1-2H3,(H,15,16);2*4-6H,1-3H3.
What are the key properties of bis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid?
bis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid has a molecular weight of 594.68 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazine);5-(2,5-dimethylpyrazol-3-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 158628955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).