(E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

C18H17ClN4O2 — CID 118267669

IUPAC(E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCC(C)(O)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)cc1Cl
InChIInChI=1S/C18H17ClN4O2/c1-18(2,25)12-5-3-10(7-13(12)19)14-9-22-17-16(23-14)11(8-21-17)4-6-15(20)24/h3-9,25H,1-2H3,(H2,20,24)(H,21,22)/b6-4+
InChIKeyVNYWBOPUGSOIEM-GQCTYLIASA-N
MW356.81 g/mol
LogP3.00
Rot. Bonds4

About (E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

(E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (PubChem CID 118267669) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is (E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
PubChem CID118267669
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name(E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCC(C)(O)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)cc1Cl
InChIInChI=1S/C18H17ClN4O2/c1-18(2,25)12-5-3-10(7-13(12)19)14-9-22-17-16(23-14)11(8-21-17)4-6-15(20)24/h3-9,25H,1-2H3,(H2,20,24)(H,21,22)/b6-4+
InChIKeyVNYWBOPUGSOIEM-GQCTYLIASA-N
XLogP3.00
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267527
(E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705547
(E)-3-[2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267806
(E)-3-[2-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267445
(E)-3-[2-(4-fluoro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705548
(E)-3-[2-(4-ethylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 144894358
(E)-3-[2-(3-acetylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118264175
(E)-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267793
(E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267521
(E)-3-[2-(6-chloroquinolin-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267688
(E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 123582062
(E)-3-[2-(6-ethoxy-5-fluoro-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705550

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (CID 118267669) is (E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is CC(C)(O)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)cc1Cl.
What is the InChIKey of (E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The InChIKey is VNYWBOPUGSOIEM-GQCTYLIASA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-18(2,25)12-5-3-10(7-13(12)19)14-9-22-17-16(23-14)11(8-21-17)4-6-15(20)24/h3-9,25H,1-2H3,(H2,20,24)(H,21,22)/b6-4+.
What are the key properties of (E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
(E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide has a molecular weight of 356.81 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is sourced from PubChem (CID 118267669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).