ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate

C15H14N4O3 — CID 108738870

IUPACethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H14N4O3/c1-3-22-15(21)12-9-17-19(2)13(12)18-14(20)11-6-4-5-10(7-11)8-16/h4-7,9H,3H2,1-2H3,(H,18,20)
InChIKeyZYRFEGQBJJHJCE-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.72
Rot. Bonds4

About ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate (PubChem CID 108738870) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate
PubChem CID108738870
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Nameethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H14N4O3/c1-3-22-15(21)12-9-17-19(2)13(12)18-14(20)11-6-4-5-10(7-11)8-16/h4-7,9H,3H2,1-2H3,(H,18,20)
InChIKeyZYRFEGQBJJHJCE-UHFFFAOYSA-N
XLogP1.72
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476
ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 110459593
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486
3-cyano-N-(1,5-dimethylpyrazol-4-yl)benzamide
CID 19399761
ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761488
ethyl 1-methyl-5-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]pyrazole-4-carboxylate
CID 108797921
ethyl 5-(3-methoxypropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110480553
ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate
CID 108738738
ethyl 5-[(1,3-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19474982
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19475977
4-[(3-cyanobenzoyl)amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19339750
ethyl 5-[(2-amino-4-methoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 110451725

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate (CID 108738870) is ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)c1cccc(C#N)c1.
What is the InChIKey of ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is ZYRFEGQBJJHJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-3-22-15(21)12-9-17-19(2)13(12)18-14(20)11-6-4-5-10(7-11)8-16/h4-7,9H,3H2,1-2H3,(H,18,20).
What are the key properties of ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 108738870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).