(3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one

C12H19N3O2 — CID 99702616

IUPAC(3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one
SMILESCc1n[nH]c(C)c1[C@@H](C)CC(=O)N1CCCO1
InChIInChI=1S/C12H19N3O2/c1-8(12-9(2)13-14-10(12)3)7-11(16)15-5-4-6-17-15/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyLQWPXVRYIHJYCM-QMMMGPOBSA-N
MW237.30 g/mol
LogP1.68
Rot. Bonds3

About (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one

(3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one (PubChem CID 99702616) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one
PubChem CID99702616
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name(3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one
SMILESCc1n[nH]c(C)c1[C@@H](C)CC(=O)N1CCCO1
InChIInChI=1S/C12H19N3O2/c1-8(12-9(2)13-14-10(12)3)7-11(16)15-5-4-6-17-15/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyLQWPXVRYIHJYCM-QMMMGPOBSA-N
XLogP1.68
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one?
The IUPAC name of (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one (CID 99702616) is (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one.
What is the SMILES notation for (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one?
The canonical SMILES for (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one is Cc1n[nH]c(C)c1[C@@H](C)CC(=O)N1CCCO1.
What is the InChIKey of (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one?
The InChIKey is LQWPXVRYIHJYCM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8(12-9(2)13-14-10(12)3)7-11(16)15-5-4-6-17-15/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one?
(3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one has a molecular weight of 237.30 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)butan-1-one is sourced from PubChem (CID 99702616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).