ethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C16H22N2O3 — CID 139229193

IUPACethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCCCO[C@H]1CC(C(=O)OCC)=NN1c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-3-5-11-21-15-12-14(16(19)20-4-2)17-18(15)13-9-7-6-8-10-13/h6-10,15H,3-5,11-12H2,1-2H3/t15-/m0/s1
InChIKeyDXGPSUQRUOQIAN-HNNXBMFYSA-N
MW290.36 g/mol
LogP2.96
Rot. Bonds7

About ethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 139229193) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID139229193
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCCCO[C@H]1CC(C(=O)OCC)=NN1c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-3-5-11-21-15-12-14(16(19)20-4-2)17-18(15)13-9-7-6-8-10-13/h6-10,15H,3-5,11-12H2,1-2H3/t15-/m0/s1
InChIKeyDXGPSUQRUOQIAN-HNNXBMFYSA-N
XLogP2.96
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-3-carbethoxy-5-pyrazolone
CID 66636
Ethyl 4-(methoxycarbonyl)-1-(4-methylphenyl)-2-pyrazoline-3-carboxylate
CID 2900841
butyl 3-acetyl-1-phenyl-4,5-dihydro-1H-pyrazole-4-carboxylate
CID 3130857
ethyl 5-cyano-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 13261362
4-butyl 3-ethyl 1-phenyl-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
CID 3897575
5-(Methoxymethyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 609215
3-ethyl 4-methyl 1-phenyl-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
CID 326978
1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-phenyl-4-(phenylazo)-, ethyl ester
CID 630667
Ethyl (Z)-3-(N'-methyl-N-phenylhydrazono)-2-butanoate
CID 5463131
Ethyl 1-phenyl-5-(trifluoromethyl)-4,5-dihydro-1h-pyrazole-3-carboxylate
CID 162368653
ethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate
CID 10706457
methyl 5-hydroxy-1-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
CID 14744037

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 139229193) is ethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCCCO[C@H]1CC(C(=O)OCC)=NN1c1ccccc1.
What is the InChIKey of ethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is DXGPSUQRUOQIAN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-5-11-21-15-12-14(16(19)20-4-2)17-18(15)13-9-7-6-8-10-13/h6-10,15H,3-5,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 139229193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).