2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid

C21H21N3O2 — CID 110459050

IUPAC2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2nc(Cc3ccccc3)c3c2CCNC3)cc1
InChIInChI=1S/C21H21N3O2/c25-21(26)13-16-6-8-17(9-7-16)24-20-10-11-22-14-18(20)19(23-24)12-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,25,26)
InChIKeyUEIWBYNDJVEQBJ-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.74
Rot. Bonds5

About 2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid

2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid (PubChem CID 110459050) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid
PubChem CID110459050
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2nc(Cc3ccccc3)c3c2CCNC3)cc1
InChIInChI=1S/C21H21N3O2/c25-21(26)13-16-6-8-17(9-7-16)24-20-10-11-22-14-18(20)19(23-24)12-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,25,26)
InChIKeyUEIWBYNDJVEQBJ-UHFFFAOYSA-N
XLogP2.74
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid (CID 110459050) is 2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid is O=C(O)Cc1ccc(-n2nc(Cc3ccccc3)c3c2CCNC3)cc1.
What is the InChIKey of 2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid?
The InChIKey is UEIWBYNDJVEQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-21(26)13-16-6-8-17(9-7-16)24-20-10-11-22-14-18(20)19(23-24)12-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,25,26).
What are the key properties of 2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid?
2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid has a molecular weight of 347.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetic acid is sourced from PubChem (CID 110459050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).