6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid

C20H24N4O2 — CID 135779235

IUPAC6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid
SMILESCC(C)c1cc(-c2ccc(-c3ccc(C(=O)O)cn3)[nH]2)nn1C(C)(C)C
InChIInChI=1S/C20H24N4O2/c1-12(2)18-10-17(23-24(18)20(3,4)5)16-9-8-15(22-16)14-7-6-13(11-21-14)19(25)26/h6-12,22H,1-5H3,(H,25,26)
InChIKeyZOFJZUUAPIESGJ-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.52
Rot. Bonds4

About 6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid

6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid (PubChem CID 135779235) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid
PubChem CID135779235
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid
SMILESCC(C)c1cc(-c2ccc(-c3ccc(C(=O)O)cn3)[nH]2)nn1C(C)(C)C
InChIInChI=1S/C20H24N4O2/c1-12(2)18-10-17(23-24(18)20(3,4)5)16-9-8-15(22-16)14-7-6-13(11-21-14)19(25)26/h6-12,22H,1-5H3,(H,25,26)
InChIKeyZOFJZUUAPIESGJ-UHFFFAOYSA-N
XLogP4.52
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid (CID 135779235) is 6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid is CC(C)c1cc(-c2ccc(-c3ccc(C(=O)O)cn3)[nH]2)nn1C(C)(C)C.
What is the InChIKey of 6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid?
The InChIKey is ZOFJZUUAPIESGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-12(2)18-10-17(23-24(18)20(3,4)5)16-9-8-15(22-16)14-7-6-13(11-21-14)19(25)26/h6-12,22H,1-5H3,(H,25,26).
What are the key properties of 6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid?
6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid has a molecular weight of 352.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-1H-pyrrol-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 135779235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).