N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide

C21H18N6O2 — CID 118641494

IUPACN-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4cnn(C5CC5)c4)c3n2)c1
InChIInChI=1S/C21H18N6O2/c1-2-18(28)25-14-4-3-5-16(8-14)29-19-11-23-21-20(26-19)17(10-22-21)13-9-24-27(12-13)15-6-7-15/h2-5,8-12,15H,1,6-7H2,(H,22,23)(H,25,28)
InChIKeySCDKAPDILHIACR-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.07
Rot. Bonds6

About N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide

N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (PubChem CID 118641494) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
PubChem CID118641494
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC NameN-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4cnn(C5CC5)c4)c3n2)c1
InChIInChI=1S/C21H18N6O2/c1-2-18(28)25-14-4-3-5-16(8-14)29-19-11-23-21-20(26-19)17(10-22-21)13-9-24-27(12-13)15-6-7-15/h2-5,8-12,15H,1,6-7H2,(H,22,23)(H,25,28)
InChIKeySCDKAPDILHIACR-UHFFFAOYSA-N
XLogP4.07
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (CID 118641494) is N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4cnn(C5CC5)c4)c3n2)c1.
What is the InChIKey of N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is SCDKAPDILHIACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-2-18(28)25-14-4-3-5-16(8-14)29-19-11-23-21-20(26-19)17(10-22-21)13-9-24-27(12-13)15-6-7-15/h2-5,8-12,15H,1,6-7H2,(H,22,23)(H,25,28).
What are the key properties of N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 386.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118641494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).