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

C23H23N3O3 — CID 10430419

IUPAC4-[6-(2,2-dimethylpropylcarbamoyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid
SMILESCC(C)(C)CNC(=O)c1ccc2c(c1)Cc1c(-c3ccc(C(=O)O)cc3)n[nH]c1-2
InChIInChI=1S/C23H23N3O3/c1-23(2,3)12-24-21(27)15-8-9-17-16(10-15)11-18-19(25-26-20(17)18)13-4-6-14(7-5-13)22(28)29/h4-10H,11-12H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyIUNJWMVMZRHEDL-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.12
Rot. Bonds4

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

4-[6-(2,2-dimethylpropylcarbamoyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid (PubChem CID 10430419) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[6-(2,2-dimethylpropylcarbamoyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(2,2-dimethylpropylcarbamoyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid
PubChem CID10430419
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name4-[6-(2,2-dimethylpropylcarbamoyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid
SMILESCC(C)(C)CNC(=O)c1ccc2c(c1)Cc1c(-c3ccc(C(=O)O)cc3)n[nH]c1-2
InChIInChI=1S/C23H23N3O3/c1-23(2,3)12-24-21(27)15-8-9-17-16(10-15)11-18-19(25-26-20(17)18)13-4-6-14(7-5-13)22(28)29/h4-10H,11-12H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyIUNJWMVMZRHEDL-UHFFFAOYSA-N
XLogP4.12
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.12
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-dimethylpropylcarbamoyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[6-(2,2-dimethylpropylcarbamoyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid (CID 10430419) is 4-[6-(2,2-dimethylpropylcarbamoyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-(2,2-dimethylpropylcarbamoyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[6-(2,2-dimethylpropylcarbamoyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid is CC(C)(C)CNC(=O)c1ccc2c(c1)Cc1c(-c3ccc(C(=O)O)cc3)n[nH]c1-2.
What is the InChIKey of 4-[6-(2,2-dimethylpropylcarbamoyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid?
The InChIKey is IUNJWMVMZRHEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-23(2,3)12-24-21(27)15-8-9-17-16(10-15)11-18-19(25-26-20(17)18)13-4-6-14(7-5-13)22(28)29/h4-10H,11-12H2,1-3H3,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 4-[6-(2,2-dimethylpropylcarbamoyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid?
4-[6-(2,2-dimethylpropylcarbamoyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid has a molecular weight of 389.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,2-dimethylpropylcarbamoyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 10430419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).