2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide

C13H12F3N4O2+ — CID 137147179

IUPAC2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide
SMILESC=[N+]1C=C(C(N)=O)/C(=N/c2ccc(C(O)C(F)(F)F)cc2)N1
InChIInChI=1S/C13H11F3N4O2/c1-20-6-9(11(17)22)12(19-20)18-8-4-2-7(3-5-8)10(21)13(14,15)16/h2-6,10,21H,1H2,(H2-,17,18,19,22)/p+1
InChIKeyZZETXGSOJXZZTR-UHFFFAOYSA-O
MW313.26 g/mol
LogP0.91
Rot. Bonds3

About 2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide

2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide (PubChem CID 137147179) has the molecular formula C13H12F3N4O2+ and a molecular weight of 313.26 g/mol. Its IUPAC name is 2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide.

Molecular Properties

Compound Name2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide
PubChem CID137147179
Molecular FormulaC13H12F3N4O2+
Molecular Weight313.26 g/mol
Exact Mass313.09
IUPAC Name2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide
SMILESC=[N+]1C=C(C(N)=O)/C(=N/c2ccc(C(O)C(F)(F)F)cc2)N1
InChIInChI=1S/C13H11F3N4O2/c1-20-6-9(11(17)22)12(19-20)18-8-4-2-7(3-5-8)10(21)13(14,15)16/h2-6,10,21H,1H2,(H2-,17,18,19,22)/p+1
InChIKeyZZETXGSOJXZZTR-UHFFFAOYSA-O
XLogP0.91
TPSA90.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2,2-Difluoro-1-hydroxyethyl)phenyl]iminopyrazolidin-4-one
CID 136639367
2-[(4-cyanooxan-3-yl)methylidene]-5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide
CID 137151260
5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide
CID 137153317
(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176896
4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282058
N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 144713182

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide?
The IUPAC name of 2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide (CID 137147179) is 2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide.
What is the SMILES notation for 2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide?
The canonical SMILES for 2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide is C=[N+]1C=C(C(N)=O)/C(=N/c2ccc(C(O)C(F)(F)F)cc2)N1.
What is the InChIKey of 2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide?
The InChIKey is ZZETXGSOJXZZTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11F3N4O2/c1-20-6-9(11(17)22)12(19-20)18-8-4-2-7(3-5-8)10(21)13(14,15)16/h2-6,10,21H,1H2,(H2-,17,18,19,22)/p+1.
What are the key properties of 2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide?
2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide has a molecular weight of 313.26 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide is sourced from PubChem (CID 137147179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).