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

C9H14N2O — CID 98106786

IUPAC(4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one
SMILESC=CC[C@@H]1C(=O)NN=C1CCC
InChIInChI=1S/C9H14N2O/c1-3-5-7-8(6-4-2)10-11-9(7)12/h3,7H,1,4-6H2,2H3,(H,11,12)/t7-/m0/s1
InChIKeyPWSMRCNUCWFXAH-ZETCQYMHSA-N
MW166.22 g/mol
LogP1.46
Rot. Bonds4

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

(4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one (PubChem CID 98106786) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name(4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one
PubChem CID98106786
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one
SMILESC=CC[C@@H]1C(=O)NN=C1CCC
InChIInChI=1S/C9H14N2O/c1-3-5-7-8(6-4-2)10-11-9(7)12/h3,7H,1,4-6H2,2H3,(H,11,12)/t7-/m0/s1
InChIKeyPWSMRCNUCWFXAH-ZETCQYMHSA-N
XLogP1.46
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one
CID 2730487
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-(2-propenyl)-(9CI)
CID 225373
4-Butyl-2,4-dihydro-5-methyl-3H-pyrazol-3-one
CID 2725679
4-Ethyl-3-propyl-1H-pyrazol-5(4H)-one
CID 13040305
4-Prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one
CID 2730640
4-Allyl-6-methyl-4,5-dihydropyridazin-3(2H)-one
CID 13295914
4-Prop-1-enyl-3-propyl-1,4-dihydropyrazol-5-one
CID 69193772
3-(Pent-3-en-1-yl)-1H-pyrazol-5(4H)-one
CID 69488772
3H-Pyrazol-3-one, 2,4-dihydro-5-(3-pentenyl)-
CID 69488774
3,4-Bis(prop-2-enyl)-1,4-dihydropyrazol-5-one
CID 70443652
4-Methyl-3-prop-2-enyl-1,4-dihydropyrazol-5-one
CID 70551908
4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 86051160

Frequently Asked Questions

What is the IUPAC name of (4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one?
The IUPAC name of (4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one (CID 98106786) is (4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for (4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for (4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one is C=CC[C@@H]1C(=O)NN=C1CCC.
What is the InChIKey of (4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one?
The InChIKey is PWSMRCNUCWFXAH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O/c1-3-5-7-8(6-4-2)10-11-9(7)12/h3,7H,1,4-6H2,2H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one?
(4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one has a molecular weight of 166.22 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 98106786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).