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

C20H21N3O3 — CID 162643329

IUPAC3-tert-butyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2ccc(Oc3ccccc3)nc2)n1
InChIInChI=1S/C20H21N3O3/c1-20(2,3)17-11-16(19(24)25)23(22-17)13-14-9-10-18(21-12-14)26-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyXYFLVUGBFFVVAS-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.11
Rot. Bonds5

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

3-tert-butyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 162643329) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-tert-butyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-5-carboxylic acid
PubChem CID162643329
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-tert-butyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2ccc(Oc3ccccc3)nc2)n1
InChIInChI=1S/C20H21N3O3/c1-20(2,3)17-11-16(19(24)25)23(22-17)13-14-9-10-18(21-12-14)26-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyXYFLVUGBFFVVAS-UHFFFAOYSA-N
XLogP4.11
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-5-carboxylic acid (CID 162643329) is 3-tert-butyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-5-carboxylic acid is CC(C)(C)c1cc(C(=O)O)n(Cc2ccc(Oc3ccccc3)nc2)n1.
What is the InChIKey of 3-tert-butyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is XYFLVUGBFFVVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(2,3)17-11-16(19(24)25)23(22-17)13-14-9-10-18(21-12-14)26-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,24,25).
What are the key properties of 3-tert-butyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-5-carboxylic acid?
3-tert-butyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 351.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 162643329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).