methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate

C8H7ClF3IN2O2 — CID 121211578

IUPACmethyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(I)c(C(F)(F)F)nn1CCCl
InChIInChI=1S/C8H7ClF3IN2O2/c1-17-7(16)5-4(13)6(8(10,11)12)14-15(5)3-2-9/h2-3H2,1H3
InChIKeyRYHOLXUPAWRJOG-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.53
Rot. Bonds3

About methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate

methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 121211578) has the molecular formula C8H7ClF3IN2O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID121211578
Molecular FormulaC8H7ClF3IN2O2
Molecular Weight382.51 g/mol
Exact Mass381.92
IUPAC Namemethyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(I)c(C(F)(F)F)nn1CCCl
InChIInChI=1S/C8H7ClF3IN2O2/c1-17-7(16)5-4(13)6(8(10,11)12)14-15(5)3-2-9/h2-3H2,1H3
InChIKeyRYHOLXUPAWRJOG-UHFFFAOYSA-N
XLogP2.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate (CID 121211578) is methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate is COC(=O)c1c(I)c(C(F)(F)F)nn1CCCl.
What is the InChIKey of methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is RYHOLXUPAWRJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3IN2O2/c1-17-7(16)5-4(13)6(8(10,11)12)14-15(5)3-2-9/h2-3H2,1H3.
What are the key properties of methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate?
methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 382.51 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 121211578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).