methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate

C14H14IN3O3 — CID 95749120

IUPACmethyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2I)c(C)nn1C
InChIInChI=1S/C14H14IN3O3/c1-8-11(12(14(20)21-3)18(2)17-8)16-13(19)9-6-4-5-7-10(9)15/h4-7H,1-3H3,(H,16,19)
InChIKeyXMIWRYFZKIUXFZ-UHFFFAOYSA-N
MW399.19 g/mol
LogP2.37
Rot. Bonds3

About methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate

methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 95749120) has the molecular formula C14H14IN3O3 and a molecular weight of 399.19 g/mol. Its IUPAC name is methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
PubChem CID95749120
Molecular FormulaC14H14IN3O3
Molecular Weight399.19 g/mol
Exact Mass399.01
IUPAC Namemethyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2I)c(C)nn1C
InChIInChI=1S/C14H14IN3O3/c1-8-11(12(14(20)21-3)18(2)17-8)16-13(19)9-6-4-5-7-10(9)15/h4-7H,1-3H3,(H,16,19)
InChIKeyXMIWRYFZKIUXFZ-UHFFFAOYSA-N
XLogP2.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 52.37
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

methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate
CID 95748937
methyl 4-[(5-chloro-2-methoxybenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749032
methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate
CID 95749126
methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749063
methyl 4-[(3-methoxybenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749076
methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748867
methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate
CID 95749034
methyl 4-[(1-ethylpyrazole-3-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748815
methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate
CID 130141047
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide
CID 19401916
methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate
CID 95749097
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate (CID 95749120) is methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2I)c(C)nn1C.
What is the InChIKey of methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is XMIWRYFZKIUXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O3/c1-8-11(12(14(20)21-3)18(2)17-8)16-13(19)9-6-4-5-7-10(9)15/h4-7H,1-3H3,(H,16,19).
What are the key properties of methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 399.19 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 95749120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).