(E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid

C16H17N3O3 — CID 24811692

IUPAC(E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cncc(NCCCO)n2)c1
InChIInChI=1S/C16H17N3O3/c20-8-2-7-18-15-11-17-10-14(19-15)13-4-1-3-12(9-13)5-6-16(21)22/h1,3-6,9-11,20H,2,7-8H2,(H,18,19)(H,21,22)/b6-5+
InChIKeyRIGLXETUDCLNTO-AATRIKPKSA-N
MW299.33 g/mol
LogP2.04
Rot. Bonds7

About (E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 24811692) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID24811692
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cncc(NCCCO)n2)c1
InChIInChI=1S/C16H17N3O3/c20-8-2-7-18-15-11-17-10-14(19-15)13-4-1-3-12(9-13)5-6-16(21)22/h1,3-6,9-11,20H,2,7-8H2,(H,18,19)(H,21,22)/b6-5+
InChIKeyRIGLXETUDCLNTO-AATRIKPKSA-N
XLogP2.04
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 24811692) is (E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cncc(NCCCO)n2)c1.
What is the InChIKey of (E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is RIGLXETUDCLNTO-AATRIKPKSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-8-2-7-18-15-11-17-10-14(19-15)13-4-1-3-12(9-13)5-6-16(21)22/h1,3-6,9-11,20H,2,7-8H2,(H,18,19)(H,21,22)/b6-5+.
What are the key properties of (E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(3-hydroxypropylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24811692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).