pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate

C16H18N2O2 — CID 162419321

IUPACpent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate
SMILESC#CCCCOC(=O)C1=NNC(C)(c2ccccc2)C1
InChIInChI=1S/C16H18N2O2/c1-3-4-8-11-20-15(19)14-12-16(2,18-17-14)13-9-6-5-7-10-13/h1,5-7,9-10,18H,4,8,11-12H2,2H3
InChIKeyMUWBLLPDTIIBMY-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.21
Rot. Bonds5

About pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate

pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate (PubChem CID 162419321) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Namepent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate
PubChem CID162419321
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namepent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate
SMILESC#CCCCOC(=O)C1=NNC(C)(c2ccccc2)C1
InChIInChI=1S/C16H18N2O2/c1-3-4-8-11-20-15(19)14-12-16(2,18-17-14)13-9-6-5-7-10-13/h1,5-7,9-10,18H,4,8,11-12H2,2H3
InChIKeyMUWBLLPDTIIBMY-UHFFFAOYSA-N
XLogP2.21
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Carbethoxy-5-trifluoromethyl-5-(p-tolyl)-2-pyrazoline
CID 14874566
ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 162419202
methyl 5,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 272629
ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 67765909
Dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
CID 13017116
methyl 4-methylidene-5,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 134811626
Ethyl 5-methyl-5-naphthalen-2-yl-1,4-dihydropyrazole-3-carboxylate
CID 162418781
ethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 259409
methyl 5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 272634
Diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
CID 4575855
methyl 4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 11834979
methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 59664794

Frequently Asked Questions

What is the IUPAC name of pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate?
The IUPAC name of pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate (CID 162419321) is pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate is C#CCCCOC(=O)C1=NNC(C)(c2ccccc2)C1.
What is the InChIKey of pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate?
The InChIKey is MUWBLLPDTIIBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-4-8-11-20-15(19)14-12-16(2,18-17-14)13-9-6-5-7-10-13/h1,5-7,9-10,18H,4,8,11-12H2,2H3.
What are the key properties of pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate?
pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 162419321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).