3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid

C19H14ClF3N4O2 — CID 3307396

IUPAC3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=NNc1cccc(C(=O)O)c1
InChIInChI=1S/C19H14ClF3N4O2/c1-11-16(10-24-25-14-6-2-4-12(8-14)18(28)29)17(20)27(26-11)15-7-3-5-13(9-15)19(21,22)23/h2-10,25H,1H3,(H,28,29)
InChIKeyMBANIHBUPRBSDA-UHFFFAOYSA-N
MW422.79 g/mol
LogP5.00
Rot. Bonds5

About 3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid

3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid (PubChem CID 3307396) has the molecular formula C19H14ClF3N4O2 and a molecular weight of 422.79 g/mol. Its IUPAC name is 3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
PubChem CID3307396
Molecular FormulaC19H14ClF3N4O2
Molecular Weight422.79 g/mol
Exact Mass422.08
IUPAC Name3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=NNc1cccc(C(=O)O)c1
InChIInChI=1S/C19H14ClF3N4O2/c1-11-16(10-24-25-14-6-2-4-12(8-14)18(28)29)17(20)27(26-11)15-7-3-5-13(9-15)19(21,22)23/h2-10,25H,1H3,(H,28,29)
InChIKeyMBANIHBUPRBSDA-UHFFFAOYSA-N
XLogP5.00
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
2-chloro-5-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 807356
5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477243
1-(4-chlorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 3269951
5-(2-chlorophenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477254
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 68052948
2-Chloro-5-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid
CID 9657585
3-[(2E)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
CID 9663711
3-[(2E)-2-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
CID 9671114
5-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477252
5-(4-chlorophenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477229
5-(4-Chlorophenyl)-1-(2,4-difluorophenyl)-4-methyl-1h-pyrazole-3-carboxylic acid
CID 86300131

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid (CID 3307396) is 3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid is Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=NNc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is MBANIHBUPRBSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O2/c1-11-16(10-24-25-14-6-2-4-12(8-14)18(28)29)17(20)27(26-11)15-7-3-5-13(9-15)19(21,22)23/h2-10,25H,1H3,(H,28,29).
What are the key properties of 3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid?
3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 422.79 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 3307396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).