3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid

C21H18F3N5O4 — CID 155443688

IUPAC3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid
SMILESCOC(=O)c1cnn(-c2ccc(N(N)/C=C(\N)c3cccc(C(=O)O)c3)cc2)c1C(F)(F)F
InChIInChI=1S/C21H18F3N5O4/c1-33-20(32)16-10-27-29(18(16)21(22,23)24)15-7-5-14(6-8-15)28(26)11-17(25)12-3-2-4-13(9-12)19(30)31/h2-11H,25-26H2,1H3,(H,30,31)/b17-11-
InChIKeyRXQMDFUGZZYEEQ-BOPFTXTBSA-N
MW461.40 g/mol
LogP3.01
Rot. Bonds6

About 3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid

3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid (PubChem CID 155443688) has the molecular formula C21H18F3N5O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is 3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid
PubChem CID155443688
Molecular FormulaC21H18F3N5O4
Molecular Weight461.40 g/mol
Exact Mass461.13
IUPAC Name3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid
SMILESCOC(=O)c1cnn(-c2ccc(N(N)/C=C(\N)c3cccc(C(=O)O)c3)cc2)c1C(F)(F)F
InChIInChI=1S/C21H18F3N5O4/c1-33-20(32)16-10-27-29(18(16)21(22,23)24)15-7-5-14(6-8-15)28(26)11-17(25)12-3-2-4-13(9-12)19(30)31/h2-11H,25-26H2,1H3,(H,30,31)/b17-11-
InChIKeyRXQMDFUGZZYEEQ-BOPFTXTBSA-N
XLogP3.01
TPSA136.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.01
H-Bond Donors ≤ 53
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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Related Compounds

4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid
CID 170187308
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
1-(4-methoxyphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141265511
1-(4-chlorophenyl)-N-methyl-N-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 87445871
ethyl 1-[4-[(2-hydroxy-2-phenylethyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649666
2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate
CID 3788187
ethyl 1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 71684785
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-[4-[[2-(methoxymethyl)phenyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55780175
ethyl 1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074523

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid?
The IUPAC name of 3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid (CID 155443688) is 3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid?
The canonical SMILES for 3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid is COC(=O)c1cnn(-c2ccc(N(N)/C=C(\N)c3cccc(C(=O)O)c3)cc2)c1C(F)(F)F.
What is the InChIKey of 3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid?
The InChIKey is RXQMDFUGZZYEEQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H18F3N5O4/c1-33-20(32)16-10-27-29(18(16)21(22,23)24)15-7-5-14(6-8-15)28(26)11-17(25)12-3-2-4-13(9-12)19(30)31/h2-11H,25-26H2,1H3,(H,30,31)/b17-11-.
What are the key properties of 3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid?
3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid has a molecular weight of 461.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid is sourced from PubChem (CID 155443688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).