(E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide

C20H19N7O — CID 167446977

IUPAC(E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide
SMILES[H]/N=C/C(=C\C)C(=O)Nc1cccc(-n2ccc(Nc3cccc(/C=N/[H])c3)n2)n1
InChIInChI=1S/C20H19N7O/c1-2-15(13-22)20(28)25-17-7-4-8-19(24-17)27-10-9-18(26-27)23-16-6-3-5-14(11-16)12-21/h2-13,21-22H,1H3,(H,23,26)(H,24,25,28)/b15-2+,21-12+,22-13+
InChIKeyRRKJPCHVVLGHIG-AHXKVTAVSA-N
MW373.42 g/mol
LogP3.54
Rot. Bonds7

About (E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide

(E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide (PubChem CID 167446977) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is (E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide
PubChem CID167446977
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name(E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide
SMILES[H]/N=C/C(=C\C)C(=O)Nc1cccc(-n2ccc(Nc3cccc(/C=N/[H])c3)n2)n1
InChIInChI=1S/C20H19N7O/c1-2-15(13-22)20(28)25-17-7-4-8-19(24-17)27-10-9-18(26-27)23-16-6-3-5-14(11-16)12-21/h2-13,21-22H,1H3,(H,23,26)(H,24,25,28)/b15-2+,21-12+,22-13+
InChIKeyRRKJPCHVVLGHIG-AHXKVTAVSA-N
XLogP3.54
TPSA119.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide?
The IUPAC name of (E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide (CID 167446977) is (E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide.
What is the SMILES notation for (E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide?
The canonical SMILES for (E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide is [H]/N=C/C(=C\C)C(=O)Nc1cccc(-n2ccc(Nc3cccc(/C=N/[H])c3)n2)n1.
What is the InChIKey of (E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide?
The InChIKey is RRKJPCHVVLGHIG-AHXKVTAVSA-N. The full InChI is InChI=1S/C20H19N7O/c1-2-15(13-22)20(28)25-17-7-4-8-19(24-17)27-10-9-18(26-27)23-16-6-3-5-14(11-16)12-21/h2-13,21-22H,1H3,(H,23,26)(H,24,25,28)/b15-2+,21-12+,22-13+.
What are the key properties of (E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide?
(E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide has a molecular weight of 373.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide is sourced from PubChem (CID 167446977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).