4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid

C20H20ClFN2O2 — CID 69402170

IUPAC4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid
SMILESCc1cc(Cl)ccc1Cn1nc(CCCC(=O)O)c2ccc(CF)cc21
InChIInChI=1S/C20H20ClFN2O2/c1-13-9-16(21)7-6-15(13)12-24-19-10-14(11-22)5-8-17(19)18(23-24)3-2-4-20(25)26/h5-10H,2-4,11-12H2,1H3,(H,25,26)
InChIKeyKBJDZEQZJISNDT-UHFFFAOYSA-N
MW374.84 g/mol
LogP4.92
Rot. Bonds7

About 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid

4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid (PubChem CID 69402170) has the molecular formula C20H20ClFN2O2 and a molecular weight of 374.84 g/mol. Its IUPAC name is 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid
PubChem CID69402170
Molecular FormulaC20H20ClFN2O2
Molecular Weight374.84 g/mol
Exact Mass374.12
IUPAC Name4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid
SMILESCc1cc(Cl)ccc1Cn1nc(CCCC(=O)O)c2ccc(CF)cc21
InChIInChI=1S/C20H20ClFN2O2/c1-13-9-16(21)7-6-15(13)12-24-19-10-14(11-22)5-8-17(19)18(23-24)3-2-4-20(25)26/h5-10H,2-4,11-12H2,1H3,(H,25,26)
InChIKeyKBJDZEQZJISNDT-UHFFFAOYSA-N
XLogP4.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid (CID 69402170) is 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid is Cc1cc(Cl)ccc1Cn1nc(CCCC(=O)O)c2ccc(CF)cc21.
What is the InChIKey of 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid?
The InChIKey is KBJDZEQZJISNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2/c1-13-9-16(21)7-6-15(13)12-24-19-10-14(11-22)5-8-17(19)18(23-24)3-2-4-20(25)26/h5-10H,2-4,11-12H2,1H3,(H,25,26).
What are the key properties of 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid?
4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid has a molecular weight of 374.84 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]butanoic acid is sourced from PubChem (CID 69402170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).