1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid

C16H17N5O3 — CID 56766811

IUPAC1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1cc(-c2nc(C(C)(C)C)no2)ccn1
InChIInChI=1S/C16H17N5O3/c1-9-11(14(22)23)8-18-21(9)12-7-10(5-6-17-12)13-19-15(20-24-13)16(2,3)4/h5-8H,1-4H3,(H,22,23)
InChIKeyNFKADDYHUBIWKQ-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.62
Rot. Bonds3

About 1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid

1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 56766811) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID56766811
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1cc(-c2nc(C(C)(C)C)no2)ccn1
InChIInChI=1S/C16H17N5O3/c1-9-11(14(22)23)8-18-21(9)12-7-10(5-6-17-12)13-19-15(20-24-13)16(2,3)4/h5-8H,1-4H3,(H,22,23)
InChIKeyNFKADDYHUBIWKQ-UHFFFAOYSA-N
XLogP2.62
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid (CID 56766811) is 1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1-c1cc(-c2nc(C(C)(C)C)no2)ccn1.
What is the InChIKey of 1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is NFKADDYHUBIWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-9-11(14(22)23)8-18-21(9)12-7-10(5-6-17-12)13-19-15(20-24-13)16(2,3)4/h5-8H,1-4H3,(H,22,23).
What are the key properties of 1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 56766811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).