4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid

C23H25N3O2 — CID 10068075

IUPAC4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid
SMILESCC(C)(C)CNCc1ccc2c(c1)Cc1c(-c3ccc(C(=O)O)cc3)n[nH]c1-2
InChIInChI=1S/C23H25N3O2/c1-23(2,3)13-24-12-14-4-9-18-17(10-14)11-19-20(25-26-21(18)19)15-5-7-16(8-6-15)22(27)28/h4-10,24H,11-13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyMEJVLNPPJZMSNK-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.48
Rot. Bonds5

About 4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid

4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid (PubChem CID 10068075) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid
PubChem CID10068075
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid
SMILESCC(C)(C)CNCc1ccc2c(c1)Cc1c(-c3ccc(C(=O)O)cc3)n[nH]c1-2
InChIInChI=1S/C23H25N3O2/c1-23(2,3)13-24-12-14-4-9-18-17(10-14)11-19-20(25-26-21(18)19)15-5-7-16(8-6-15)22(27)28/h4-10,24H,11-13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyMEJVLNPPJZMSNK-UHFFFAOYSA-N
XLogP4.48
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid (CID 10068075) is 4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid is CC(C)(C)CNCc1ccc2c(c1)Cc1c(-c3ccc(C(=O)O)cc3)n[nH]c1-2.
What is the InChIKey of 4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid?
The InChIKey is MEJVLNPPJZMSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-23(2,3)13-24-12-14-4-9-18-17(10-14)11-19-20(25-26-21(18)19)15-5-7-16(8-6-15)22(27)28/h4-10,24H,11-13H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid?
4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid has a molecular weight of 375.47 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2,2-dimethylpropylamino)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 10068075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).