5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid

C16H17N3O2 — CID 136569503

IUPAC5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid
SMILESCC(C)(C)n1cc(-c2ccc3[nH]c(C(=O)O)cc3c2)cn1
InChIInChI=1S/C16H17N3O2/c1-16(2,3)19-9-12(8-17-19)10-4-5-13-11(6-10)7-14(18-13)15(20)21/h4-9,18H,1-3H3,(H,20,21)
InChIKeyDGQNZONEHLJOCJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.48
Rot. Bonds2

About 5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid

5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid (PubChem CID 136569503) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid
PubChem CID136569503
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid
SMILESCC(C)(C)n1cc(-c2ccc3[nH]c(C(=O)O)cc3c2)cn1
InChIInChI=1S/C16H17N3O2/c1-16(2,3)19-9-12(8-17-19)10-4-5-13-11(6-10)7-14(18-13)15(20)21/h4-9,18H,1-3H3,(H,20,21)
InChIKeyDGQNZONEHLJOCJ-UHFFFAOYSA-N
XLogP3.48
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1-ethylpyrazol-4-yl)-1H-indole-2-carboxylic acid
CID 175663738
ethyl 5-(1-propylpyrazol-4-yl)-1H-indole-2-carboxylate
CID 175663715
2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid
CID 167933942
5-chloro-1H-indole-2-carboxylic acid;ethane
CID 143173847
N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide
CID 122590742
5-(1-tert-butylpyrazol-4-yl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 136674041
3-(1-tert-butylpyrazol-4-yl)aniline
CID 105468990
2-prop-1-en-2-yl-1H-indole-5-carboxylic acid
CID 166785010
ethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate
CID 175663731
6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane
CID 142426033
6-(1-propan-2-ylpyrazol-4-yl)naphthalene-2-carboxylic acid
CID 172868751
ethane;1H-indole-2-carboxylic acid
CID 91052830

Frequently Asked Questions

What is the IUPAC name of 5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid (CID 136569503) is 5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid is CC(C)(C)n1cc(-c2ccc3[nH]c(C(=O)O)cc3c2)cn1.
What is the InChIKey of 5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid?
The InChIKey is DGQNZONEHLJOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-16(2,3)19-9-12(8-17-19)10-4-5-13-11(6-10)7-14(18-13)15(20)21/h4-9,18H,1-3H3,(H,20,21).
What are the key properties of 5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid?
5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 136569503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).