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

C16H13ClN4O — CID 122705547

IUPAC(E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)ccc1Cl
InChIInChI=1S/C16H13ClN4O/c1-9-6-10(2-4-12(9)17)13-8-20-16-15(21-13)11(7-19-16)3-5-14(18)22/h2-8H,1H3,(H2,18,22)(H,19,20)/b5-3+
InChIKeyYQDNAPBPGCNRGW-HWKANZROSA-N
MW312.76 g/mol
LogP3.09
Rot. Bonds3

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

(E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (PubChem CID 122705547) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is (E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
PubChem CID122705547
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name(E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)ccc1Cl
InChIInChI=1S/C16H13ClN4O/c1-9-6-10(2-4-12(9)17)13-8-20-16-15(21-13)11(7-19-16)3-5-14(18)22/h2-8H,1H3,(H2,18,22)(H,19,20)/b5-3+
InChIKeyYQDNAPBPGCNRGW-HWKANZROSA-N
XLogP3.09
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (CID 122705547) is (E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is Cc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)ccc1Cl.
What is the InChIKey of (E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The InChIKey is YQDNAPBPGCNRGW-HWKANZROSA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-9-6-10(2-4-12(9)17)13-8-20-16-15(21-13)11(7-19-16)3-5-14(18)22/h2-8H,1H3,(H2,18,22)(H,19,20)/b5-3+.
What are the key properties of (E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
(E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide has a molecular weight of 312.76 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is sourced from PubChem (CID 122705547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).