(Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide

C21H20F2N6O2 — CID 154962558

IUPAC(Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide
SMILESC/C=C\C=N\C(C)=C(\C=N\C)C(=O)Nc1cn[nH]c1-c1cc(C#N)ccc1OC(F)F
InChIInChI=1S/C21H20F2N6O2/c1-4-5-8-26-13(2)16(11-25-3)20(30)28-17-12-27-29-19(17)15-9-14(10-24)6-7-18(15)31-21(22)23/h4-9,11-12,21H,1-3H3,(H,27,29)(H,28,30)/b5-4-,16-13-,25-11+,26-8+
InChIKeyVMSSGNZIRZWBGC-IFZHSOSGSA-N
MW426.43 g/mol
LogP4.11
Rot. Bonds8

About (Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide

(Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide (PubChem CID 154962558) has the molecular formula C21H20F2N6O2 and a molecular weight of 426.43 g/mol. Its IUPAC name is (Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide
PubChem CID154962558
Molecular FormulaC21H20F2N6O2
Molecular Weight426.43 g/mol
Exact Mass426.16
IUPAC Name(Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide
SMILESC/C=C\C=N\C(C)=C(\C=N\C)C(=O)Nc1cn[nH]c1-c1cc(C#N)ccc1OC(F)F
InChIInChI=1S/C21H20F2N6O2/c1-4-5-8-26-13(2)16(11-25-3)20(30)28-17-12-27-29-19(17)15-9-14(10-24)6-7-18(15)31-21(22)23/h4-9,11-12,21H,1-3H3,(H,27,29)(H,28,30)/b5-4-,16-13-,25-11+,26-8+
InChIKeyVMSSGNZIRZWBGC-IFZHSOSGSA-N
XLogP4.11
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide?
The IUPAC name of (Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide (CID 154962558) is (Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide.
What is the SMILES notation for (Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide?
The canonical SMILES for (Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide is C/C=C\C=N\C(C)=C(\C=N\C)C(=O)Nc1cn[nH]c1-c1cc(C#N)ccc1OC(F)F.
What is the InChIKey of (Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide?
The InChIKey is VMSSGNZIRZWBGC-IFZHSOSGSA-N. The full InChI is InChI=1S/C21H20F2N6O2/c1-4-5-8-26-13(2)16(11-25-3)20(30)28-17-12-27-29-19(17)15-9-14(10-24)6-7-18(15)31-21(22)23/h4-9,11-12,21H,1-3H3,(H,27,29)(H,28,30)/b5-4-,16-13-,25-11+,26-8+.
What are the key properties of (Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide?
(Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide has a molecular weight of 426.43 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[(Z)-but-2-enylidene]amino]-N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2-(methyliminomethyl)but-2-enamide is sourced from PubChem (CID 154962558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).