3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid

C17H19N5O2 — CID 162669354

IUPAC3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2ccc(-n3cccn3)nc2)n1
InChIInChI=1S/C17H19N5O2/c1-17(2,3)14-9-13(16(23)24)22(20-14)11-12-5-6-15(18-10-12)21-8-4-7-19-21/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyZLKNZEGWNDJCCE-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.51
Rot. Bonds4

About 3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid

3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 162669354) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid
PubChem CID162669354
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2ccc(-n3cccn3)nc2)n1
InChIInChI=1S/C17H19N5O2/c1-17(2,3)14-9-13(16(23)24)22(20-14)11-12-5-6-15(18-10-12)21-8-4-7-19-21/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyZLKNZEGWNDJCCE-UHFFFAOYSA-N
XLogP2.51
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid (CID 162669354) is 3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid is CC(C)(C)c1cc(C(=O)O)n(Cc2ccc(-n3cccn3)nc2)n1.
What is the InChIKey of 3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is ZLKNZEGWNDJCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-17(2,3)14-9-13(16(23)24)22(20-14)11-12-5-6-15(18-10-12)21-8-4-7-19-21/h4-10H,11H2,1-3H3,(H,23,24).
What are the key properties of 3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid?
3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 162669354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).