ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate

C16H18N4O4 — CID 108761488

IUPACethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C16H18N4O4/c1-3-24-16(23)12-9-18-20(2)14(12)19-13(21)10-17-15(22)11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3,(H,17,22)(H,19,21)
InChIKeyCOEGMYOPYIARFO-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.97
Rot. Bonds6

About ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate (PubChem CID 108761488) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate
PubChem CID108761488
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Nameethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C16H18N4O4/c1-3-24-16(23)12-9-18-20(2)14(12)19-13(21)10-17-15(22)11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3,(H,17,22)(H,19,21)
InChIKeyCOEGMYOPYIARFO-UHFFFAOYSA-N
XLogP0.97
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 108738872
ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 110459593
ethyl 5-(3-methoxypropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110480553
ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 108761554
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486
ethyl 5-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19477715
ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108738870
ethyl 5-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476
ethyl 5-(2,2-dimethylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110460718
ethyl 1-methyl-5-[[2-(N-methyl-2-phenoxyanilino)acetyl]amino]pyrazole-4-carboxylate
CID 56578955
ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 108761562
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate (CID 108761488) is ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)CNC(=O)c1ccccc1.
What is the InChIKey of ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is COEGMYOPYIARFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-3-24-16(23)12-9-18-20(2)14(12)19-13(21)10-17-15(22)11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3,(H,17,22)(H,19,21).
What are the key properties of ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 108761488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).