3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid

C18H20N4O3 — CID 154845518

IUPAC3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1C(=O)N1CCN(c2nccnc2C)CC1
InChIInChI=1S/C18H20N4O3/c1-12-11-14(18(24)25)3-4-15(12)17(23)22-9-7-21(8-10-22)16-13(2)19-5-6-20-16/h3-6,11H,7-10H2,1-2H3,(H,24,25)
InChIKeyAHZUZFPVOHHVDR-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.75
Rot. Bonds3

About 3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid

3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid (PubChem CID 154845518) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid
PubChem CID154845518
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1C(=O)N1CCN(c2nccnc2C)CC1
InChIInChI=1S/C18H20N4O3/c1-12-11-14(18(24)25)3-4-15(12)17(23)22-9-7-21(8-10-22)16-13(2)19-5-6-20-16/h3-6,11H,7-10H2,1-2H3,(H,24,25)
InChIKeyAHZUZFPVOHHVDR-UHFFFAOYSA-N
XLogP1.75
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid
CID 11858638
4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid
CID 146143215
(4-bromo-2-methylphenyl)-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone
CID 58484748
3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid
CID 146143211
(2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 896524
[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 86814208
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 75470049
6-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-5-methylpyridine-3-carbonitrile
CID 143982857
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 141265306
(2,4-dimethylphenyl)-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 70702764
(2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2110630
phenyl-[4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 78806153

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid (CID 154845518) is 3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid is Cc1cc(C(=O)O)ccc1C(=O)N1CCN(c2nccnc2C)CC1.
What is the InChIKey of 3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is AHZUZFPVOHHVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12-11-14(18(24)25)3-4-15(12)17(23)22-9-7-21(8-10-22)16-13(2)19-5-6-20-16/h3-6,11H,7-10H2,1-2H3,(H,24,25).
What are the key properties of 3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid?
3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 154845518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).