3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid

C15H13N3O3 — CID 76937084

IUPAC3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid
SMILESCc1cc(NC(=O)c2cnccn2)ccc1C=CC(=O)O
InChIInChI=1S/C15H13N3O3/c1-10-8-12(4-2-11(10)3-5-14(19)20)18-15(21)13-9-16-6-7-17-13/h2-9H,1H3,(H,18,21)(H,19,20)
InChIKeyOPTGTJBKDYERTO-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.14
Rot. Bonds4

About 3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid

3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 76937084) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID76937084
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid
SMILESCc1cc(NC(=O)c2cnccn2)ccc1C=CC(=O)O
InChIInChI=1S/C15H13N3O3/c1-10-8-12(4-2-11(10)3-5-14(19)20)18-15(21)13-9-16-6-7-17-13/h2-9H,1H3,(H,18,21)(H,19,20)
InChIKeyOPTGTJBKDYERTO-UHFFFAOYSA-N
XLogP2.14
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-methylphenyl)pyrazine-2-carboxamide
CID 3273013
N-(3-bromo-4-methylphenyl)pyrazine-2-carboxamide
CID 110699072
(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid
CID 82236981
(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
CID 109374939
N-(3,4-dibromophenyl)pyrazine-2-carboxamide
CID 1221988
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]pyrazine-2-carboxamide
CID 62200861
N-(1,3-benzoxazol-6-yl)pyrazine-2-carboxamide
CID 110744615
(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 94230826
N-(4-acetylphenyl)pyrazine-2-carboxamide
CID 803592
(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid
CID 109374942
(E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 109374945
N-(4-sulfanylphenyl)pyrazine-2-carboxamide
CID 137223268

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid (CID 76937084) is 3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid is Cc1cc(NC(=O)c2cnccn2)ccc1C=CC(=O)O.
What is the InChIKey of 3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is OPTGTJBKDYERTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-10-8-12(4-2-11(10)3-5-14(19)20)18-15(21)13-9-16-6-7-17-13/h2-9H,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid?
3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76937084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).