ethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C20H19F3N6O2 — CID 155443614

IUPACethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(/C(N)=C/N(N)c3cccnc3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H19F3N6O2/c1-2-31-19(30)16-11-27-29(18(16)20(21,22)23)14-7-5-13(6-8-14)17(24)12-28(25)15-4-3-9-26-10-15/h3-12H,2,24-25H2,1H3/b17-12-
InChIKeyKBDBONVWERXUNB-ATVHPVEESA-N
MW432.41 g/mol
LogP3.10
Rot. Bonds6

About ethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 155443614) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is ethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID155443614
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Nameethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(/C(N)=C/N(N)c3cccnc3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H19F3N6O2/c1-2-31-19(30)16-11-27-29(18(16)20(21,22)23)14-7-5-13(6-8-14)17(24)12-28(25)15-4-3-9-26-10-15/h3-12H,2,24-25H2,1H3/b17-12-
InChIKeyKBDBONVWERXUNB-ATVHPVEESA-N
XLogP3.10
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 155443614) is ethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(/C(N)=C/N(N)c3cccnc3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is KBDBONVWERXUNB-ATVHPVEESA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-2-31-19(30)16-11-27-29(18(16)20(21,22)23)14-7-5-13(6-8-14)17(24)12-28(25)15-4-3-9-26-10-15/h3-12H,2,24-25H2,1H3/b17-12-.
What are the key properties of ethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 432.41 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 155443614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).