methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate

C7H9IN2O2 — CID 130141047

IUPACmethyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(I)c(C)nn1C
InChIInChI=1S/C7H9IN2O2/c1-4-5(8)6(7(11)12-3)10(2)9-4/h1-3H3
InChIKeyCCXMXHUJAJUPQL-UHFFFAOYSA-N
MW280.06 g/mol
LogP1.12
Rot. Bonds1

About methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate

methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 130141047) has the molecular formula C7H9IN2O2 and a molecular weight of 280.06 g/mol. Its IUPAC name is methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate
PubChem CID130141047
Molecular FormulaC7H9IN2O2
Molecular Weight280.06 g/mol
Exact Mass279.97
IUPAC Namemethyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(I)c(C)nn1C
InChIInChI=1S/C7H9IN2O2/c1-4-5(8)6(7(11)12-3)10(2)9-4/h1-3H3
InChIKeyCCXMXHUJAJUPQL-UHFFFAOYSA-N
XLogP1.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.06
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749120
methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate
CID 95749126
methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate
CID 95749097
methyl 4-iodo-1-methyl-3-pyrazin-2-ylpyrazole-5-carboxylate
CID 121211641
methyl 2,7-dimethylindazole-3-carboxylate
CID 133060435
methyl 4-chloro-3-methoxy-1-methylpyrazole-5-carboxylate
CID 170985573
methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate
CID 22831861
methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 121211578
methyl 4-(3-cyclopentylpropanoylamino)-1,3-dimethylpyrazole-5-carboxylate
CID 95749047
methyl 1,4,5-trimethylpyrazole-3-carboxylate
CID 144787574
methyl 5-chloro-2-methylindazole-3-carboxylate
CID 154725779
methyl 4-[(3-methoxybenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749076

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate (CID 130141047) is methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(I)c(C)nn1C.
What is the InChIKey of methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is CCXMXHUJAJUPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O2/c1-4-5(8)6(7(11)12-3)10(2)9-4/h1-3H3.
What are the key properties of methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 280.06 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 130141047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).