dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate

C15H13N3O4 — CID 91103764

IUPACdimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(Cc2ccc(C#N)cc2)n1
InChIInChI=1S/C15H13N3O4/c1-21-14(19)12-7-13(15(20)22-2)18(17-12)9-11-5-3-10(8-16)4-6-11/h3-7H,9H2,1-2H3
InChIKeyRGOIHBYNFYVVKN-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.38
Rot. Bonds4

About dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate

dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate (PubChem CID 91103764) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate
PubChem CID91103764
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Namedimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(Cc2ccc(C#N)cc2)n1
InChIInChI=1S/C15H13N3O4/c1-21-14(19)12-7-13(15(20)22-2)18(17-12)9-11-5-3-10(8-16)4-6-11/h3-7H,9H2,1-2H3
InChIKeyRGOIHBYNFYVVKN-UHFFFAOYSA-N
XLogP1.38
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-prop-2-ynylpyrazole-3,5-dicarboxylate
CID 155292872
methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate
CID 167348254
methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate
CID 54369353
methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate
CID 137280267
dimethyl 4-[(4-cyanophenyl)methoxymethyl]benzene-1,2-dicarboxylate
CID 167276284
ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate
CID 62268800
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 102668736
methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
CID 145427559
methyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate
CID 21471720
methyl 6-cyano-1-ethylindole-2-carboxylate
CID 45095679
methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate
CID 11257354

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate (CID 91103764) is dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate is COC(=O)c1cc(C(=O)OC)n(Cc2ccc(C#N)cc2)n1.
What is the InChIKey of dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate?
The InChIKey is RGOIHBYNFYVVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-21-14(19)12-7-13(15(20)22-2)18(17-12)9-11-5-3-10(8-16)4-6-11/h3-7H,9H2,1-2H3.
What are the key properties of dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate?
dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate has a molecular weight of 299.29 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 91103764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).