3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

C10H12N4O2 — CID 65197908

IUPAC3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(-c2cnn(C)c2)no1
InChIInChI=1S/C10H12N4O2/c1-6(7(2)15)10-12-9(13-16-10)8-4-11-14(3)5-8/h4-6H,1-3H3
InChIKeyQPFICXYPRKQRPN-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.16
Rot. Bonds3

About 3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 65197908) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID65197908
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(-c2cnn(C)c2)no1
InChIInChI=1S/C10H12N4O2/c1-6(7(2)15)10-12-9(13-16-10)8-4-11-14(3)5-8/h4-6H,1-3H3
InChIKeyQPFICXYPRKQRPN-UHFFFAOYSA-N
XLogP1.16
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65197964
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346487
tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 97179370
5-(diethoxymethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole
CID 65197961
2-methyl-1-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65196341
N-methyl-3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 65197557
(1R)-1-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832488
(R)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832490
(S)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832487
4-[(2S)-2-amino-2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905731
2,3-dimethyl-2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 65195176
4-[(2R)-2-amino-2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905732

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 65197908) is 3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)C(C)c1nc(-c2cnn(C)c2)no1.
What is the InChIKey of 3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is QPFICXYPRKQRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-6(7(2)15)10-12-9(13-16-10)8-4-11-14(3)5-8/h4-6H,1-3H3.
What are the key properties of 3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 220.23 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 65197908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).