4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid

C25H19ClF3N3O2 — CID 164626618

IUPAC4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESCc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C25H19ClF3N3O2/c1-15-2-9-20(12-22(15)26)30-13-18-14-32(21-10-5-17(6-11-21)24(33)34)31-23(18)16-3-7-19(8-4-16)25(27,28)29/h2-12,14,30H,13H2,1H3,(H,33,34)
InChIKeyHGZXDPQXINVZTB-UHFFFAOYSA-N
MW485.89 g/mol
LogP6.83
Rot. Bonds6

About 4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid

4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (PubChem CID 164626618) has the molecular formula C25H19ClF3N3O2 and a molecular weight of 485.89 g/mol. Its IUPAC name is 4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
PubChem CID164626618
Molecular FormulaC25H19ClF3N3O2
Molecular Weight485.89 g/mol
Exact Mass485.11
IUPAC Name4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESCc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C25H19ClF3N3O2/c1-15-2-9-20(12-22(15)26)30-13-18-14-32(21-10-5-17(6-11-21)24(33)34)31-23(18)16-3-7-19(8-4-16)25(27,28)29/h2-12,14,30H,13H2,1H3,(H,33,34)
InChIKeyHGZXDPQXINVZTB-UHFFFAOYSA-N
XLogP6.83
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.89
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (CID 164626618) is 4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is Cc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1Cl.
What is the InChIKey of 4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The InChIKey is HGZXDPQXINVZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O2/c1-15-2-9-20(12-22(15)26)30-13-18-14-32(21-10-5-17(6-11-21)24(33)34)31-23(18)16-3-7-19(8-4-16)25(27,28)29/h2-12,14,30H,13H2,1H3,(H,33,34).
What are the key properties of 4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid has a molecular weight of 485.89 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chloro-4-methylanilino)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 164626618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).