2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one

C8H14N2O2 — CID 177341906

IUPAC2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one
SMILESCc1c(C)n(C[C@H](C)O)[nH]c1=O
InChIInChI=1S/C8H14N2O2/c1-5(11)4-10-7(3)6(2)8(12)9-10/h5,11H,4H2,1-3H3,(H,9,12)/t5-/m0/s1
InChIKeyNWWNAVQCGSCERQ-YFKPBYRVSA-N
MW170.21 g/mol
LogP0.17
Rot. Bonds2

About 2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one

2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one (PubChem CID 177341906) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one
PubChem CID177341906
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one
SMILESCc1c(C)n(C[C@H](C)O)[nH]c1=O
InChIInChI=1S/C8H14N2O2/c1-5(11)4-10-7(3)6(2)8(12)9-10/h5,11H,4H2,1-3H3,(H,9,12)/t5-/m0/s1
InChIKeyNWWNAVQCGSCERQ-YFKPBYRVSA-N
XLogP0.17
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one?
The IUPAC name of 2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one (CID 177341906) is 2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one.
What is the SMILES notation for 2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one?
The canonical SMILES for 2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one is Cc1c(C)n(C[C@H](C)O)[nH]c1=O.
What is the InChIKey of 2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one?
The InChIKey is NWWNAVQCGSCERQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-5(11)4-10-7(3)6(2)8(12)9-10/h5,11H,4H2,1-3H3,(H,9,12)/t5-/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one?
2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one has a molecular weight of 170.21 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxypropyl]-3,4-dimethyl-1H-pyrazol-5-one is sourced from PubChem (CID 177341906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).