(Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide

C17H19N5O — CID 161265033

IUPAC(Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide
SMILES[C-]#[N+]/C(=C\Cc1c[nH]c2ncc(CC3CCCC3)nc12)C(N)=O
InChIInChI=1S/C17H19N5O/c1-19-14(16(18)23)7-6-12-9-20-17-15(12)22-13(10-21-17)8-11-4-2-3-5-11/h7,9-11H,2-6,8H2,(H2,18,23)(H,20,21)/b14-7-
InChIKeyVDBINXNVIAEBNI-AUWJEWJLSA-N
MW309.37 g/mol
LogP2.52
Rot. Bonds5

About (Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide

(Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide (PubChem CID 161265033) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is (Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide.

Molecular Properties

Compound Name(Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide
PubChem CID161265033
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name(Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide
SMILES[C-]#[N+]/C(=C\Cc1c[nH]c2ncc(CC3CCCC3)nc12)C(N)=O
InChIInChI=1S/C17H19N5O/c1-19-14(16(18)23)7-6-12-9-20-17-15(12)22-13(10-21-17)8-11-4-2-3-5-11/h7,9-11H,2-6,8H2,(H2,18,23)(H,20,21)/b14-7-
InChIKeyVDBINXNVIAEBNI-AUWJEWJLSA-N
XLogP2.52
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide?
The IUPAC name of (Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide (CID 161265033) is (Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide.
What is the SMILES notation for (Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide?
The canonical SMILES for (Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide is [C-]#[N+]/C(=C\Cc1c[nH]c2ncc(CC3CCCC3)nc12)C(N)=O.
What is the InChIKey of (Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide?
The InChIKey is VDBINXNVIAEBNI-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H19N5O/c1-19-14(16(18)23)7-6-12-9-20-17-15(12)22-13(10-21-17)8-11-4-2-3-5-11/h7,9-11H,2-6,8H2,(H2,18,23)(H,20,21)/b14-7-.
What are the key properties of (Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide?
(Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide has a molecular weight of 309.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(cyclopentylmethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-isocyanobut-2-enamide is sourced from PubChem (CID 161265033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).