methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate

C12H9IN4O2 — CID 162650638

IUPACmethyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)nn1-c1ccccc1I
InChIInChI=1S/C12H9IN4O2/c1-19-12(18)11-10(15)8(6-14)16-17(11)9-5-3-2-4-7(9)13/h2-5H,15H2,1H3
InChIKeyFONYRSQECAFVBG-UHFFFAOYSA-N
MW368.13 g/mol
LogP1.72
Rot. Bonds2

About methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate

methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate (PubChem CID 162650638) has the molecular formula C12H9IN4O2 and a molecular weight of 368.13 g/mol. Its IUPAC name is methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate
PubChem CID162650638
Molecular FormulaC12H9IN4O2
Molecular Weight368.13 g/mol
Exact Mass367.98
IUPAC Namemethyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)nn1-c1ccccc1I
InChIInChI=1S/C12H9IN4O2/c1-19-12(18)11-10(15)8(6-14)16-17(11)9-5-3-2-4-7(9)13/h2-5H,15H2,1H3
InChIKeyFONYRSQECAFVBG-UHFFFAOYSA-N
XLogP1.72
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.13
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-amino-1-phenyl-1H-pyrazole-3,5-dicarboxylate
CID 892357
ethyl 4-amino-5-cyano-1-phenyl-1H-pyrazole-3-carboxylate
CID 893054
Methyl 4-amino-3-cyano-1-(4-methoxyphenyl)pyrazole-5-carboxylate
CID 22566244
Methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate
CID 134861130
Methyl 4-amino-1-(3-chlorophenyl)-3-cyanopyrazole-5-carboxylate
CID 162649622
Ethyl 3-methyl-1-phenylpyrazole-5-carboxylate
CID 2746772
Methyl 4-amino-3-cyano-1-(3-methoxyphenyl)pyrazole-5-carboxylate
CID 101886077
Methyl 4-amino-1-(4-chlorophenyl)-3-cyanopyrazole-5-carboxylate
CID 162646265
Methyl 4-amino-3-cyano-1-(2-ethynylphenyl)pyrazole-5-carboxylate
CID 162646695
Methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
CID 162648251
Methyl 4-amino-1-(3-bromophenyl)-3-cyanopyrazole-5-carboxylate
CID 162648297
Methyl 4-amino-3-cyano-1-(2-nitrophenyl)pyrazole-5-carboxylate
CID 162656825

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate (CID 162650638) is methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate is COC(=O)c1c(N)c(C#N)nn1-c1ccccc1I.
What is the InChIKey of methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate?
The InChIKey is FONYRSQECAFVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN4O2/c1-19-12(18)11-10(15)8(6-14)16-17(11)9-5-3-2-4-7(9)13/h2-5H,15H2,1H3.
What are the key properties of methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate?
methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate has a molecular weight of 368.13 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 162650638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).