(3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one

C10H17N3O2 — CID 158831852

IUPAC(3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one
SMILESCC(C)Nc1cc(C(=O)C[C@H](C)O)[nH]n1
InChIInChI=1S/C10H17N3O2/c1-6(2)11-10-5-8(12-13-10)9(15)4-7(3)14/h5-7,14H,4H2,1-3H3,(H2,11,12,13)/t7-/m0/s1
InChIKeyKFSCDMZGBJFYIW-ZETCQYMHSA-N
MW211.26 g/mol
LogP1.18
Rot. Bonds5

About (3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one

(3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one (PubChem CID 158831852) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one
PubChem CID158831852
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name(3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one
SMILESCC(C)Nc1cc(C(=O)C[C@H](C)O)[nH]n1
InChIInChI=1S/C10H17N3O2/c1-6(2)11-10-5-8(12-13-10)9(15)4-7(3)14/h5-7,14H,4H2,1-3H3,(H2,11,12,13)/t7-/m0/s1
InChIKeyKFSCDMZGBJFYIW-ZETCQYMHSA-N
XLogP1.18
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one?
The IUPAC name of (3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one (CID 158831852) is (3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one.
What is the SMILES notation for (3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one?
The canonical SMILES for (3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one is CC(C)Nc1cc(C(=O)C[C@H](C)O)[nH]n1.
What is the InChIKey of (3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one?
The InChIKey is KFSCDMZGBJFYIW-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-6(2)11-10-5-8(12-13-10)9(15)4-7(3)14/h5-7,14H,4H2,1-3H3,(H2,11,12,13)/t7-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one?
(3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one has a molecular weight of 211.26 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one is sourced from PubChem (CID 158831852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).