2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C22H20ClN3O2 — CID 122198053

IUPAC2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2cccc(-c3cc4ccc(Cl)cc4[nH]3)c2)c(C)c1CC(=O)O
InChIInChI=1S/C22H20ClN3O2/c1-13-19(11-22(27)28)14(2)26(25-13)12-15-4-3-5-16(8-15)20-9-17-6-7-18(23)10-21(17)24-20/h3-10,24H,11-12H2,1-2H3,(H,27,28)
InChIKeyUIIIKBYMNXOGSG-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.98
Rot. Bonds5

About 2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 122198053) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID122198053
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2cccc(-c3cc4ccc(Cl)cc4[nH]3)c2)c(C)c1CC(=O)O
InChIInChI=1S/C22H20ClN3O2/c1-13-19(11-22(27)28)14(2)26(25-13)12-15-4-3-5-16(8-15)20-9-17-6-7-18(23)10-21(17)24-20/h3-10,24H,11-12H2,1-2H3,(H,27,28)
InChIKeyUIIIKBYMNXOGSG-UHFFFAOYSA-N
XLogP4.98
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054504
(1-[4-(6-Chloro-1H-indol-2-yl)-benzyl]-3,5-dimethyl-1H-pyrazol-4-yl)-acetic acid
CID 66550737
2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 66550740
2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 66550741
2-[1-[[4-(6-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122197966
2-[3,5-dimethyl-1-[[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122197967
2-[3,5-dimethyl-1-[[4-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 66550738
2-[1-[[4-(5-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 66550739
2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122198054
2-[1-[[2-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122198056
3-[3-[(5-chloro-1H-indol-3-yl)methyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid
CID 177663830
2-[1-[[4-(5-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 66551144

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 122198053) is 2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2cccc(-c3cc4ccc(Cl)cc4[nH]3)c2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is UIIIKBYMNXOGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-13-19(11-22(27)28)14(2)26(25-13)12-15-4-3-5-16(8-15)20-9-17-6-7-18(23)10-21(17)24-20/h3-10,24H,11-12H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 393.87 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122198053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).