2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid

C19H13Cl2F3N2O2 — CID 11618814

IUPAC2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H13Cl2F3N2O2/c20-11-3-1-9(15(21)6-11)8-26-16-5-10(19(22,23)24)2-4-12(16)17(25-26)13-7-14(13)18(27)28/h1-6,13-14H,7-8H2,(H,27,28)
InChIKeyNGCPQEGJTOSFHL-UHFFFAOYSA-N
MW429.23 g/mol
LogP5.60
Rot. Bonds4

About 2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid

2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 11618814) has the molecular formula C19H13Cl2F3N2O2 and a molecular weight of 429.23 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid
PubChem CID11618814
Molecular FormulaC19H13Cl2F3N2O2
Molecular Weight429.23 g/mol
Exact Mass428.03
IUPAC Name2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H13Cl2F3N2O2/c20-11-3-1-9(15(21)6-11)8-26-16-5-10(19(22,23)24)2-4-12(16)17(25-26)13-7-14(13)18(27)28/h1-6,13-14H,7-8H2,(H,27,28)
InChIKeyNGCPQEGJTOSFHL-UHFFFAOYSA-N
XLogP5.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.23
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid (CID 11618814) is 2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is NGCPQEGJTOSFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O2/c20-11-3-1-9(15(21)6-11)8-26-16-5-10(19(22,23)24)2-4-12(16)17(25-26)13-7-14(13)18(27)28/h1-6,13-14H,7-8H2,(H,27,28).
What are the key properties of 2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid?
2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 429.23 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11618814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).