4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole

C7H8F3IN2O — CID 137378253

IUPAC4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole
SMILESCO[C@@H](I)Cc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C7H8F3IN2O/c1-14-5(11)2-4-3-12-13-6(4)7(8,9)10/h3,5H,2H2,1H3,(H,12,13)/t5-/m1/s1
InChIKeyJWZGVXKBSAOMRR-RXMQYKEDSA-N
MW320.05 g/mol
LogP2.38
Rot. Bonds3

About 4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole

4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 137378253) has the molecular formula C7H8F3IN2O and a molecular weight of 320.05 g/mol. Its IUPAC name is 4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole
PubChem CID137378253
Molecular FormulaC7H8F3IN2O
Molecular Weight320.05 g/mol
Exact Mass319.96
IUPAC Name4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole
SMILESCO[C@@H](I)Cc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C7H8F3IN2O/c1-14-5(11)2-4-3-12-13-6(4)7(8,9)10/h3,5H,2H2,1H3,(H,12,13)/t5-/m1/s1
InChIKeyJWZGVXKBSAOMRR-RXMQYKEDSA-N
XLogP2.38
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.05
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole (CID 137378253) is 4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole is CO[C@@H](I)Cc1cn[nH]c1C(F)(F)F.
What is the InChIKey of 4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is JWZGVXKBSAOMRR-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H8F3IN2O/c1-14-5(11)2-4-3-12-13-6(4)7(8,9)10/h3,5H,2H2,1H3,(H,12,13)/t5-/m1/s1.
What are the key properties of 4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole?
4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 320.05 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-iodo-2-methoxyethyl]-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 137378253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).