4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid

C23H16F3N5O4S — CID 164517428

IUPAC4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
SMILESCc1sc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)nc1C(F)(F)F
InChIInChI=1S/C23H16F3N5O4S/c1-12-19(23(24,25)26)28-22(36-12)29-27-10-16-11-31(17-8-6-15(7-9-17)21(34)35)30-18(16)13-2-4-14(5-3-13)20(32)33/h2-11H,1H3,(H,28,29)(H,32,33)(H,34,35)/b27-10+
InChIKeyRYOGEVUOHYJTRW-YPXUMCKCSA-N
MW515.47 g/mol
LogP5.17
Rot. Bonds7

About 4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid

4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid (PubChem CID 164517428) has the molecular formula C23H16F3N5O4S and a molecular weight of 515.47 g/mol. Its IUPAC name is 4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
PubChem CID164517428
Molecular FormulaC23H16F3N5O4S
Molecular Weight515.47 g/mol
Exact Mass515.09
IUPAC Name4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
SMILESCc1sc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)nc1C(F)(F)F
InChIInChI=1S/C23H16F3N5O4S/c1-12-19(23(24,25)26)28-22(36-12)29-27-10-16-11-31(17-8-6-15(7-9-17)21(34)35)30-18(16)13-2-4-14(5-3-13)20(32)33/h2-11H,1H3,(H,28,29)(H,32,33)(H,34,35)/b27-10+
InChIKeyRYOGEVUOHYJTRW-YPXUMCKCSA-N
XLogP5.17
TPSA129.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.47
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid (CID 164517428) is 4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid is Cc1sc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)nc1C(F)(F)F.
What is the InChIKey of 4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid?
The InChIKey is RYOGEVUOHYJTRW-YPXUMCKCSA-N. The full InChI is InChI=1S/C23H16F3N5O4S/c1-12-19(23(24,25)26)28-22(36-12)29-27-10-16-11-31(17-8-6-15(7-9-17)21(34)35)30-18(16)13-2-4-14(5-3-13)20(32)33/h2-11H,1H3,(H,28,29)(H,32,33)(H,34,35)/b27-10+.
What are the key properties of 4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid?
4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid has a molecular weight of 515.47 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carboxyphenyl)-4-[(E)-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 164517428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).