2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C22H19ClFN3O2 — CID 66551144

IUPAC2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3cc4cc(Cl)ccc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C22H19ClFN3O2/c1-12-18(10-22(28)29)13(2)27(26-12)11-15-4-3-14(8-19(15)24)21-9-16-7-17(23)5-6-20(16)25-21/h3-9,25H,10-11H2,1-2H3,(H,28,29)
InChIKeyNSCZRQIMIKZPKU-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.12
Rot. Bonds5

About 2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 66551144) has the molecular formula C22H19ClFN3O2 and a molecular weight of 411.86 g/mol. Its IUPAC name is 2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID66551144
Molecular FormulaC22H19ClFN3O2
Molecular Weight411.86 g/mol
Exact Mass411.11
IUPAC Name2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3cc4cc(Cl)ccc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C22H19ClFN3O2/c1-12-18(10-22(28)29)13(2)27(26-12)11-15-4-3-14(8-19(15)24)21-9-16-7-17(23)5-6-20(16)25-21/h3-9,25H,10-11H2,1-2H3,(H,28,29)
InChIKeyNSCZRQIMIKZPKU-UHFFFAOYSA-N
XLogP5.12
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 66551144) is 2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(-c3cc4cc(Cl)ccc4[nH]3)cc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is NSCZRQIMIKZPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O2/c1-12-18(10-22(28)29)13(2)27(26-12)11-15-4-3-14(8-19(15)24)21-9-16-7-17(23)5-6-20(16)25-21/h3-9,25H,10-11H2,1-2H3,(H,28,29).
What are the key properties of 2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 411.86 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 66551144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).