(4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one

C16H21N3O2 — CID 11898558

IUPAC(4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(c2ccccc2)C(=O)[C@@H]1/C(C)=N/CCO
InChIInChI=1S/C16H21N3O2/c1-3-7-14-15(12(2)17-10-11-20)16(21)19(18-14)13-8-5-4-6-9-13/h4-6,8-9,15,20H,3,7,10-11H2,1-2H3/b17-12+/t15-/m1/s1
InChIKeySJSVOUPFMRRURW-YHZJOHHESA-N
MW287.36 g/mol
LogP2.26
Rot. Bonds6

About (4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one

(4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one (PubChem CID 11898558) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one
PubChem CID11898558
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(c2ccccc2)C(=O)[C@@H]1/C(C)=N/CCO
InChIInChI=1S/C16H21N3O2/c1-3-7-14-15(12(2)17-10-11-20)16(21)19(18-14)13-8-5-4-6-9-13/h4-6,8-9,15,20H,3,7,10-11H2,1-2H3/b17-12+/t15-/m1/s1
InChIKeySJSVOUPFMRRURW-YHZJOHHESA-N
XLogP2.26
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one
CID 7339897
(4S)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577603
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577604
methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate
CID 7305613
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
[(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid
CID 98522424
5-methyl-4-octanoyl-2-phenyl-4H-pyrazol-3-one
CID 4166075
4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 5013473
4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 177435679
(4S)-2-phenyl-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-5-propyl-4H-pyrazol-3-one
CID 7314929
5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 7461320
4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 11020275

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one?
The IUPAC name of (4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one (CID 11898558) is (4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one?
The canonical SMILES for (4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one is CCCC1=NN(c2ccccc2)C(=O)[C@@H]1/C(C)=N/CCO.
What is the InChIKey of (4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one?
The InChIKey is SJSVOUPFMRRURW-YHZJOHHESA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-7-14-15(12(2)17-10-11-20)16(21)19(18-14)13-8-5-4-6-9-13/h4-6,8-9,15,20H,3,7,10-11H2,1-2H3/b17-12+/t15-/m1/s1.
What are the key properties of (4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one?
(4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one has a molecular weight of 287.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one is sourced from PubChem (CID 11898558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).