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

C14H14IN3O3 — CID 108761486

IUPACethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1ccccc1I
InChIInChI=1S/C14H14IN3O3/c1-3-21-14(20)10-8-16-18(2)12(10)17-13(19)9-6-4-5-7-11(9)15/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyYFXBVXSIFANALG-UHFFFAOYSA-N
MW399.19 g/mol
LogP2.45
Rot. Bonds4

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

ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate (PubChem CID 108761486) has the molecular formula C14H14IN3O3 and a molecular weight of 399.19 g/mol. Its IUPAC name is ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
PubChem CID108761486
Molecular FormulaC14H14IN3O3
Molecular Weight399.19 g/mol
Exact Mass399.01
IUPAC Nameethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1ccccc1I
InChIInChI=1S/C14H14IN3O3/c1-3-21-14(20)10-8-16-18(2)12(10)17-13(19)9-6-4-5-7-11(9)15/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyYFXBVXSIFANALG-UHFFFAOYSA-N
XLogP2.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(1,3-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19474982
ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761488
ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate
CID 108738738
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-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476
ethyl 5-[(2-amino-4-methoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 110451725
ethyl 5-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19477715
ethyl 5-(2,2-dimethylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110460718
ethyl 5-(3-methoxypropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110480553
3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 2811391

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate (CID 108761486) is ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)c1ccccc1I.
What is the InChIKey of ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is YFXBVXSIFANALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O3/c1-3-21-14(20)10-8-16-18(2)12(10)17-13(19)9-6-4-5-7-11(9)15/h4-8H,3H2,1-2H3,(H,17,19).
What are the key properties of ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 399.19 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 108761486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).