(4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one

C7H10N2O — CID 98044339

IUPAC(4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one
SMILESC=CC[C@@H]1C(=O)NN=C1C
InChIInChI=1S/C7H10N2O/c1-3-4-6-5(2)8-9-7(6)10/h3,6H,1,4H2,2H3,(H,9,10)/t6-/m0/s1
InChIKeyHSBODWONLBSICL-LURJTMIESA-N
MW138.17 g/mol
LogP0.68
Rot. Bonds2

About (4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one

(4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one (PubChem CID 98044339) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is (4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name(4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one
PubChem CID98044339
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name(4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one
SMILESC=CC[C@@H]1C(=O)NN=C1C
InChIInChI=1S/C7H10N2O/c1-3-4-6-5(2)8-9-7(6)10/h3,6H,1,4H2,2H3,(H,9,10)/t6-/m0/s1
InChIKeyHSBODWONLBSICL-LURJTMIESA-N
XLogP0.68
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one?
The IUPAC name of (4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one (CID 98044339) is (4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for (4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for (4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one is C=CC[C@@H]1C(=O)NN=C1C.
What is the InChIKey of (4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one?
The InChIKey is HSBODWONLBSICL-LURJTMIESA-N. The full InChI is InChI=1S/C7H10N2O/c1-3-4-6-5(2)8-9-7(6)10/h3,6H,1,4H2,2H3,(H,9,10)/t6-/m0/s1.
What are the key properties of (4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one?
(4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one has a molecular weight of 138.17 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 98044339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).