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

C20H19F3N6O2 — CID 155443724

IUPACethyl 1-[4-[amino-[(Z)-2-amino-2-pyridin-2-ylethenyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(N(N)/C=C(\N)c3ccccn3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H19F3N6O2/c1-2-31-19(30)15-11-27-29(18(15)20(21,22)23)14-8-6-13(7-9-14)28(25)12-16(24)17-5-3-4-10-26-17/h3-12H,2,24-25H2,1H3/b16-12-
InChIKeyQKESGPGYMKOOGD-VBKFSLOCSA-N
MW432.41 g/mol
LogP3.10
Rot. Bonds6

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

ethyl 1-[4-[amino-[(Z)-2-amino-2-pyridin-2-ylethenyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 155443724) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is ethyl 1-[4-[amino-[(Z)-2-amino-2-pyridin-2-ylethenyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[amino-[(Z)-2-amino-2-pyridin-2-ylethenyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID155443724
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Nameethyl 1-[4-[amino-[(Z)-2-amino-2-pyridin-2-ylethenyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(N(N)/C=C(\N)c3ccccn3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H19F3N6O2/c1-2-31-19(30)15-11-27-29(18(15)20(21,22)23)14-8-6-13(7-9-14)28(25)12-16(24)17-5-3-4-10-26-17/h3-12H,2,24-25H2,1H3/b16-12-
InChIKeyQKESGPGYMKOOGD-VBKFSLOCSA-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-[amino-[(Z)-2-amino-2-pyridin-2-ylethenyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[amino-[(Z)-2-amino-2-pyridin-2-ylethenyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 155443724) is ethyl 1-[4-[amino-[(Z)-2-amino-2-pyridin-2-ylethenyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[amino-[(Z)-2-amino-2-pyridin-2-ylethenyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[amino-[(Z)-2-amino-2-pyridin-2-ylethenyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(N(N)/C=C(\N)c3ccccn3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[amino-[(Z)-2-amino-2-pyridin-2-ylethenyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is QKESGPGYMKOOGD-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-2-31-19(30)15-11-27-29(18(15)20(21,22)23)14-8-6-13(7-9-14)28(25)12-16(24)17-5-3-4-10-26-17/h3-12H,2,24-25H2,1H3/b16-12-.
What are the key properties of ethyl 1-[4-[amino-[(Z)-2-amino-2-pyridin-2-ylethenyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[amino-[(Z)-2-amino-2-pyridin-2-ylethenyl]amino]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-[amino-[(Z)-2-amino-2-pyridin-2-ylethenyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 155443724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).