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

C10H12N4O3 — CID 110459593

IUPACethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CC#N
InChIInChI=1S/C10H12N4O3/c1-3-17-10(16)7-6-12-14(2)9(7)13-8(15)4-5-11/h6H,3-4H2,1-2H3,(H,13,15)
InChIKeySPEBFWZMJMSUBP-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.45
Rot. Bonds4

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

ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate (PubChem CID 110459593) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate
PubChem CID110459593
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Nameethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CC#N
InChIInChI=1S/C10H12N4O3/c1-3-17-10(16)7-6-12-14(2)9(7)13-8(15)4-5-11/h6H,3-4H2,1-2H3,(H,13,15)
InChIKeySPEBFWZMJMSUBP-UHFFFAOYSA-N
XLogP0.45
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(3-methoxypropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110480553
ethyl 5-(2,2-dimethylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110460718
ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761488
ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 108738872
ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108738870
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19475977
ethyl 5-[(1,3-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19474982
ethyl 5-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486
3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 2811391
ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 19515846
ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19477093

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate (CID 110459593) is ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)CC#N.
What is the InChIKey of ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is SPEBFWZMJMSUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-3-17-10(16)7-6-12-14(2)9(7)13-8(15)4-5-11/h6H,3-4H2,1-2H3,(H,13,15).
What are the key properties of ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 236.23 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 110459593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).