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

C22H19ClFN3O2 — CID 122197966

IUPAC2-[1-[[4-(6-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3cc4ccc(Cl)cc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C22H19ClFN3O2/c1-12-18(10-22(28)29)13(2)27(26-12)11-16-4-3-14(7-19(16)24)20-8-15-5-6-17(23)9-21(15)25-20/h3-9,25H,10-11H2,1-2H3,(H,28,29)
InChIKeyRSZGWSXZMQJLKS-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.12
Rot. Bonds5

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

2-[1-[[4-(6-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 122197966) has the molecular formula C22H19ClFN3O2 and a molecular weight of 411.86 g/mol. Its IUPAC name is 2-[1-[[4-(6-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(6-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID122197966
Molecular FormulaC22H19ClFN3O2
Molecular Weight411.86 g/mol
Exact Mass411.11
IUPAC Name2-[1-[[4-(6-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3cc4ccc(Cl)cc4[nH]3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C22H19ClFN3O2/c1-12-18(10-22(28)29)13(2)27(26-12)11-16-4-3-14(7-19(16)24)20-8-15-5-6-17(23)9-21(15)25-20/h3-9,25H,10-11H2,1-2H3,(H,28,29)
InChIKeyRSZGWSXZMQJLKS-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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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-[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-[1-[[3-(6-chloro-1H-indol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122198053
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
6-[[6-chloro-3-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazol-5-yl]-1H-indole-2-carbonyl]amino]hexanoic acid
CID 137093396
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-[[4-(6-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(6-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 122197966) is 2-[1-[[4-(6-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(6-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(6-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(-c3cc4ccc(Cl)cc4[nH]3)cc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(6-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is RSZGWSXZMQJLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O2/c1-12-18(10-22(28)29)13(2)27(26-12)11-16-4-3-14(7-19(16)24)20-8-15-5-6-17(23)9-21(15)25-20/h3-9,25H,10-11H2,1-2H3,(H,28,29).
What are the key properties of 2-[1-[[4-(6-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(6-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-(6-chloro-1H-indol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122197966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).