ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate

C15H20N2O2 — CID 171093697

IUPACethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate
SMILESCC.CCOC(=O)c1[nH]nc(-c2ccccc2)c1C
InChIInChI=1S/C13H14N2O2.C2H6/c1-3-17-13(16)12-9(2)11(14-15-12)10-7-5-4-6-8-10;1-2/h4-8H,3H2,1-2H3,(H,14,15);1-2H3
InChIKeyPBICZYPJXHNBJJ-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.59
Rot. Bonds3

About ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate

ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 171093697) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID171093697
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Nameethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate
SMILESCC.CCOC(=O)c1[nH]nc(-c2ccccc2)c1C
InChIInChI=1S/C13H14N2O2.C2H6/c1-3-17-13(16)12-9(2)11(14-15-12)10-7-5-4-6-8-10;1-2/h4-8H,3H2,1-2H3,(H,14,15);1-2H3
InChIKeyPBICZYPJXHNBJJ-UHFFFAOYSA-N
XLogP3.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate
CID 69402118
ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 91501788
ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate
CID 70245232
ethyl 3-(4-methoxyphenyl)-4-oxo-5-phenyl-1H-pyridazine-6-carboxylate
CID 132961390
ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 88573602
ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate
CID 132961393
ethyl 4-oxo-2H-indeno[1,2-c]pyrazole-3-carboxylate
CID 154276205
ethyl 4-chloro-3-pyridin-2-yl-1H-pyrazole-5-carboxylate
CID 601590
ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate
CID 164806552
ethyl 3-phenyl-1H-pyrrole-2-carboxylate
CID 11790592
ethyl 4-(4-methoxyphenyl)-2-phenyl-1H-imidazole-5-carboxylate
CID 44605731
ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 626447

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate (CID 171093697) is ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate is CC.CCOC(=O)c1[nH]nc(-c2ccccc2)c1C.
What is the InChIKey of ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is PBICZYPJXHNBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.C2H6/c1-3-17-13(16)12-9(2)11(14-15-12)10-7-5-4-6-8-10;1-2/h4-8H,3H2,1-2H3,(H,14,15);1-2H3.
What are the key properties of ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate?
ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 171093697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).