2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid

C17H21N3O2 — CID 82592592

IUPAC2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid
SMILESCC(C)c1nn(-c2ccccc2C(=O)O)c2c1C(N)CCC2
InChIInChI=1S/C17H21N3O2/c1-10(2)16-15-12(18)7-5-9-14(15)20(19-16)13-8-4-3-6-11(13)17(21)22/h3-4,6,8,10,12H,5,7,9,18H2,1-2H3,(H,21,22)
InChIKeyVXIWQUYVGXHZLS-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.03
Rot. Bonds3

About 2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid

2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid (PubChem CID 82592592) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid
PubChem CID82592592
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid
SMILESCC(C)c1nn(-c2ccccc2C(=O)O)c2c1C(N)CCC2
InChIInChI=1S/C17H21N3O2/c1-10(2)16-15-12(18)7-5-9-14(15)20(19-16)13-8-4-3-6-11(13)17(21)22/h3-4,6,8,10,12H,5,7,9,18H2,1-2H3,(H,21,22)
InChIKeyVXIWQUYVGXHZLS-UHFFFAOYSA-N
XLogP3.03
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-phenyl-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
CID 82591522
3-methyl-1-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 82592652
2-[(4-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid
CID 177008837
1-(2,3-dichlorophenyl)-3-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 82592658
2-(4-amino-3-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)phenol
CID 83861535
1-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 82592484
2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
CID 121201742
2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid
CID 129393692
2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid
CID 82588802
2-[5-sulfamoyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid
CID 68517060
2-(4-oxo-3-pyridin-3-yl-6,7-dihydro-5H-indazol-1-yl)benzoic acid
CID 110458733
(4R)-4-amino-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 125481313

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid?
The IUPAC name of 2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid (CID 82592592) is 2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid.
What is the SMILES notation for 2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid?
The canonical SMILES for 2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid is CC(C)c1nn(-c2ccccc2C(=O)O)c2c1C(N)CCC2.
What is the InChIKey of 2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid?
The InChIKey is VXIWQUYVGXHZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-10(2)16-15-12(18)7-5-9-14(15)20(19-16)13-8-4-3-6-11(13)17(21)22/h3-4,6,8,10,12H,5,7,9,18H2,1-2H3,(H,21,22).
What are the key properties of 2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid?
2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)benzoic acid is sourced from PubChem (CID 82592592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).