methyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

C9H10F3IN2O2 — CID 121211560

IUPACmethyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1nc(C(F)(F)F)c(I)c1C
InChIInChI=1S/C9H10F3IN2O2/c1-4-6(13)7(9(10,11)12)14-15(4)5(2)8(16)17-3/h5H,1-3H3
InChIKeyXNINDPYGJUMHGY-UHFFFAOYSA-N
MW362.09 g/mol
LogP2.55
Rot. Bonds2

About methyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

methyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (PubChem CID 121211560) has the molecular formula C9H10F3IN2O2 and a molecular weight of 362.09 g/mol. Its IUPAC name is methyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
PubChem CID121211560
Molecular FormulaC9H10F3IN2O2
Molecular Weight362.09 g/mol
Exact Mass361.97
IUPAC Namemethyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1nc(C(F)(F)F)c(I)c1C
InChIInChI=1S/C9H10F3IN2O2/c1-4-6(13)7(9(10,11)12)14-15(4)5(2)8(16)17-3/h5H,1-3H3
InChIKeyXNINDPYGJUMHGY-UHFFFAOYSA-N
XLogP2.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.09
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The IUPAC name of methyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (CID 121211560) is methyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is COC(=O)C(C)n1nc(C(F)(F)F)c(I)c1C.
What is the InChIKey of methyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The InChIKey is XNINDPYGJUMHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3IN2O2/c1-4-6(13)7(9(10,11)12)14-15(4)5(2)8(16)17-3/h5H,1-3H3.
What are the key properties of methyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
methyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate has a molecular weight of 362.09 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 121211560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).