2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid

C21H20N4O2 — CID 66550742

IUPAC2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3cc4ncccc4[nH]3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H20N4O2/c1-13-17(10-21(26)27)14(2)25(24-13)12-15-5-7-16(8-6-15)19-11-20-18(23-19)4-3-9-22-20/h3-9,11,23H,10,12H2,1-2H3,(H,26,27)
InChIKeyORRQMTYAWWTVAR-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.72
Rot. Bonds5

About 2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 66550742) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID66550742
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3cc4ncccc4[nH]3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H20N4O2/c1-13-17(10-21(26)27)14(2)25(24-13)12-15-5-7-16(8-6-15)19-11-20-18(23-19)4-3-9-22-20/h3-9,11,23H,10,12H2,1-2H3,(H,26,27)
InChIKeyORRQMTYAWWTVAR-UHFFFAOYSA-N
XLogP3.72
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 66550742) is 2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(-c3cc4ncccc4[nH]3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is ORRQMTYAWWTVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13-17(10-21(26)27)14(2)25(24-13)12-15-5-7-16(8-6-15)19-11-20-18(23-19)4-3-9-22-20/h3-9,11,23H,10,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 360.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 66550742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).