4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole

C8H10F3IN2O — CID 122171905

IUPAC4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole
SMILESCn1cc(I)c(COCCC(F)(F)F)n1
InChIInChI=1S/C8H10F3IN2O/c1-14-4-6(12)7(13-14)5-15-3-2-8(9,10)11/h4H,2-3,5H2,1H3
InChIKeyAJZSGSULDAFMMO-UHFFFAOYSA-N
MW334.08 g/mol
LogP2.49
Rot. Bonds4

About 4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole

4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole (PubChem CID 122171905) has the molecular formula C8H10F3IN2O and a molecular weight of 334.08 g/mol. Its IUPAC name is 4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole.

Molecular Properties

Compound Name4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole
PubChem CID122171905
Molecular FormulaC8H10F3IN2O
Molecular Weight334.08 g/mol
Exact Mass333.98
IUPAC Name4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole
SMILESCn1cc(I)c(COCCC(F)(F)F)n1
InChIInChI=1S/C8H10F3IN2O/c1-14-4-6(12)7(13-14)5-15-3-2-8(9,10)11/h4H,2-3,5H2,1H3
InChIKeyAJZSGSULDAFMMO-UHFFFAOYSA-N
XLogP2.49
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.08
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole
CID 122171906
4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole
CID 122170777
2-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-methylethanamine
CID 168982707
1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole
CID 122171870
1-butan-2-yl-3-(butoxymethyl)-4-iodopyrazole
CID 122170760
carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 87377838
3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole
CID 79787094
1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole
CID 122170723
4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
CID 79784992
1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole
CID 122170771
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 112549222
3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole
CID 122171854

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole?
The IUPAC name of 4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole (CID 122171905) is 4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole.
What is the SMILES notation for 4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole?
The canonical SMILES for 4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole is Cn1cc(I)c(COCCC(F)(F)F)n1.
What is the InChIKey of 4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole?
The InChIKey is AJZSGSULDAFMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3IN2O/c1-14-4-6(12)7(13-14)5-15-3-2-8(9,10)11/h4H,2-3,5H2,1H3.
What are the key properties of 4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole?
4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole has a molecular weight of 334.08 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole is sourced from PubChem (CID 122171905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).