(Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid

C18H11Cl2F3N2O2 — CID 11509892

IUPAC(Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H11Cl2F3N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5-
InChIKeyKYYQMVUKYQCSQY-WAYWQWQTSA-N
MW415.20 g/mol
LogP5.51
Rot. Bonds4

About (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid

(Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid (PubChem CID 11509892) has the molecular formula C18H11Cl2F3N2O2 and a molecular weight of 415.20 g/mol. Its IUPAC name is (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
PubChem CID11509892
Molecular FormulaC18H11Cl2F3N2O2
Molecular Weight415.20 g/mol
Exact Mass414.01
IUPAC Name(Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H11Cl2F3N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5-
InChIKeyKYYQMVUKYQCSQY-WAYWQWQTSA-N
XLogP5.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.20
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid (CID 11509892) is (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid is O=C(O)/C=C\c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
The InChIKey is KYYQMVUKYQCSQY-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5-.
What are the key properties of (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid?
(Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid has a molecular weight of 415.20 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 11509892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).