(4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one

C11H19N3O2 — CID 157236859

IUPAC(4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one
SMILESCC(C)Nc1cc(C(=O)CC[C@H](C)O)[nH]n1
InChIInChI=1S/C11H19N3O2/c1-7(2)12-11-6-9(13-14-11)10(16)5-4-8(3)15/h6-8,15H,4-5H2,1-3H3,(H2,12,13,14)/t8-/m0/s1
InChIKeyCCVNQPXPPQIADF-QMMMGPOBSA-N
MW225.29 g/mol
LogP1.57
Rot. Bonds6

About (4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one

(4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one (PubChem CID 157236859) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is (4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one
PubChem CID157236859
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name(4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one
SMILESCC(C)Nc1cc(C(=O)CC[C@H](C)O)[nH]n1
InChIInChI=1S/C11H19N3O2/c1-7(2)12-11-6-9(13-14-11)10(16)5-4-8(3)15/h6-8,15H,4-5H2,1-3H3,(H2,12,13,14)/t8-/m0/s1
InChIKeyCCVNQPXPPQIADF-QMMMGPOBSA-N
XLogP1.57
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-1-[3-(methylamino)-1H-pyrazol-5-yl]heptan-1-one
CID 144212477
(3S)-3-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]butan-1-one
CID 158831852

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one?
The IUPAC name of (4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one (CID 157236859) is (4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one.
What is the SMILES notation for (4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one?
The canonical SMILES for (4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one is CC(C)Nc1cc(C(=O)CC[C@H](C)O)[nH]n1.
What is the InChIKey of (4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one?
The InChIKey is CCVNQPXPPQIADF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-7(2)12-11-6-9(13-14-11)10(16)5-4-8(3)15/h6-8,15H,4-5H2,1-3H3,(H2,12,13,14)/t8-/m0/s1.
What are the key properties of (4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one?
(4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one has a molecular weight of 225.29 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-1-[3-(propan-2-ylamino)-1H-pyrazol-5-yl]pentan-1-one is sourced from PubChem (CID 157236859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).