[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate

C17H9F9N4O2S — CID 2808501

IUPAC[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)ON=C(N)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc21
InChIInChI=1S/C17H9F9N4O2S/c1-30-13-9(11(28-30)17(24,25)26)5-10(33-13)14(31)32-29-12(27)6-2-7(15(18,19)20)4-8(3-6)16(21,22)23/h2-5H,1H3,(H2,27,29)
InChIKeyRFSHGDLTZWRTSM-UHFFFAOYSA-N
MW504.33 g/mol
LogP5.17
Rot. Bonds3

About [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate

[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2808501) has the molecular formula C17H9F9N4O2S and a molecular weight of 504.33 g/mol. Its IUPAC name is [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2808501
Molecular FormulaC17H9F9N4O2S
Molecular Weight504.33 g/mol
Exact Mass504.03
IUPAC Name[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)ON=C(N)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc21
InChIInChI=1S/C17H9F9N4O2S/c1-30-13-9(11(28-30)17(24,25)26)5-10(33-13)14(31)32-29-12(27)6-2-7(15(18,19)20)4-8(3-6)16(21,22)23/h2-5H,1H3,(H2,27,29)
InChIKeyRFSHGDLTZWRTSM-UHFFFAOYSA-N
XLogP5.17
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.33
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate (CID 2808501) is [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate is Cn1nc(C(F)(F)F)c2cc(C(=O)ON=C(N)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc21.
What is the InChIKey of [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is RFSHGDLTZWRTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F9N4O2S/c1-30-13-9(11(28-30)17(24,25)26)5-10(33-13)14(31)32-29-12(27)6-2-7(15(18,19)20)4-8(3-6)16(21,22)23/h2-5H,1H3,(H2,27,29).
What are the key properties of [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate?
[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 504.33 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2808501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).