2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

C12H11N3O3 — CID 62550871

IUPAC2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nc(Cc2cccnc2)no1
InChIInChI=1S/C12H11N3O3/c16-12(17)9-5-8(9)11-14-10(15-18-11)4-7-2-1-3-13-6-7/h1-3,6,8-9H,4-5H2,(H,16,17)
InChIKeyOHSMMLLGWPDDKE-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.24
Rot. Bonds4

About 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 62550871) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID62550871
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nc(Cc2cccnc2)no1
InChIInChI=1S/C12H11N3O3/c16-12(17)9-5-8(9)11-14-10(15-18-11)4-7-2-1-3-13-6-7/h1-3,6,8-9H,4-5H2,(H,16,17)
InChIKeyOHSMMLLGWPDDKE-UHFFFAOYSA-N
XLogP1.24
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 54918234
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 60791718
5-(2-methylpyrrolidin-3-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole
CID 79372126
2-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 60791232
3-benzyl-5-[1-(pyridin-3-ylmethyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid
CID 71783714
3-(pyridin-3-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 55087040
2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 55201048
5-[(2S)-oxolan-2-yl]-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole
CID 97251152
2-methyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 103500486
2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 115345518
5-phenyl-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole
CID 110169330
1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344252

Frequently Asked Questions

What is the IUPAC name of 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (CID 62550871) is 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1nc(Cc2cccnc2)no1.
What is the InChIKey of 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is OHSMMLLGWPDDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-12(17)9-5-8(9)11-14-10(15-18-11)4-7-2-1-3-13-6-7/h1-3,6,8-9H,4-5H2,(H,16,17).
What are the key properties of 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 245.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62550871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).