2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid

C15H13F3N4O5 — CID 51856953

IUPAC2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(/C=N\NC(=O)c2cc(C(F)(F)F)[nH]n2)c(C(=O)O)c1OC
InChIInChI=1S/C15H13F3N4O5/c1-26-9-4-3-7(11(14(24)25)12(9)27-2)6-19-22-13(23)8-5-10(21-20-8)15(16,17)18/h3-6H,1-2H3,(H,20,21)(H,22,23)(H,24,25)/b19-6-
InChIKeyHKRBPELGDOJWMH-SWNXQHNESA-N
MW386.29 g/mol
LogP1.91
Rot. Bonds6

About 2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid

2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 51856953) has the molecular formula C15H13F3N4O5 and a molecular weight of 386.29 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid
PubChem CID51856953
Molecular FormulaC15H13F3N4O5
Molecular Weight386.29 g/mol
Exact Mass386.08
IUPAC Name2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(/C=N\NC(=O)c2cc(C(F)(F)F)[nH]n2)c(C(=O)O)c1OC
InChIInChI=1S/C15H13F3N4O5/c1-26-9-4-3-7(11(14(24)25)12(9)27-2)6-19-22-13(23)8-5-10(21-20-8)15(16,17)18/h3-6H,1-2H3,(H,20,21)(H,22,23)(H,24,25)/b19-6-
InChIKeyHKRBPELGDOJWMH-SWNXQHNESA-N
XLogP1.91
TPSA125.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6890780
5-tert-butyl-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 775843
5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1351155
6-[(E)-[[4-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
CID 86809619
4-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate
CID 54724958
5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135952608
3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate
CID 54717649
3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate
CID 54724959
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5402501
5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135514234
[4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 3461065
N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135644192

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid (CID 51856953) is 2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid is COc1ccc(/C=N\NC(=O)c2cc(C(F)(F)F)[nH]n2)c(C(=O)O)c1OC.
What is the InChIKey of 2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is HKRBPELGDOJWMH-SWNXQHNESA-N. The full InChI is InChI=1S/C15H13F3N4O5/c1-26-9-4-3-7(11(14(24)25)12(9)27-2)6-19-22-13(23)8-5-10(21-20-8)15(16,17)18/h3-6H,1-2H3,(H,20,21)(H,22,23)(H,24,25)/b19-6-.
What are the key properties of 2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid?
2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 386.29 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 51856953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).