ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate

C14H13N3O2 — CID 129139557

IUPACethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C14H13N3O2/c1-3-19-14(18)13-8-10(2)17(16-13)12-6-4-11(9-15)5-7-12/h4-8H,3H2,1-2H3
InChIKeyUSVXSDBDGXUDDS-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.23
Rot. Bonds3

About ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate

ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate (PubChem CID 129139557) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate
PubChem CID129139557
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Nameethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C14H13N3O2/c1-3-19-14(18)13-8-10(2)17(16-13)12-6-4-11(9-15)5-7-12/h4-8H,3H2,1-2H3
InChIKeyUSVXSDBDGXUDDS-UHFFFAOYSA-N
XLogP2.23
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate
CID 139827630
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate
CID 162257640
ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 23143774
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
CID 135330912
4-(3-amino-5-methylpyrazol-1-yl)benzonitrile
CID 46705137
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid
CID 59001333

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate (CID 129139557) is ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(-c2ccc(C#N)cc2)n1.
What is the InChIKey of ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate?
The InChIKey is USVXSDBDGXUDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-3-19-14(18)13-8-10(2)17(16-13)12-6-4-11(9-15)5-7-12/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate?
ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate has a molecular weight of 255.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 129139557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).