1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde

C22H23F6I3N8O2 — CID 164951389

IUPAC1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
SMILESCCn1cc(C(O)c2cn(C)nc2I)c(C(F)(F)F)n1.CCn1cc(I)c(C(F)(F)F)n1.Cn1cc(C=O)c(I)n1
InChIInChI=1S/C11H12F3IN4O.C6H6F3IN2.C5H5IN2O/c1-3-19-5-6(9(16-19)11(12,13)14)8(20)7-4-18(2)17-10(7)15;1-2-12-3-4(10)5(11-12)6(7,8)9;1-8-2-4(3-9)5(6)7-8/h4-5,8,20H,3H2,1-2H3;3H,2H2,1H3;2-3H,1H3
InChIKeyAOSWCTRYWJEJLN-UHFFFAOYSA-N
MW926.18 g/mol
LogP5.71
Rot. Bonds5

About 1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde

1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde (PubChem CID 164951389) has the molecular formula C22H23F6I3N8O2 and a molecular weight of 926.18 g/mol. Its IUPAC name is 1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
PubChem CID164951389
Molecular FormulaC22H23F6I3N8O2
Molecular Weight926.18 g/mol
Exact Mass925.90
IUPAC Name1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
SMILESCCn1cc(C(O)c2cn(C)nc2I)c(C(F)(F)F)n1.CCn1cc(I)c(C(F)(F)F)n1.Cn1cc(C=O)c(I)n1
InChIInChI=1S/C11H12F3IN4O.C6H6F3IN2.C5H5IN2O/c1-3-19-5-6(9(16-19)11(12,13)14)8(20)7-4-18(2)17-10(7)15;1-2-12-3-4(10)5(11-12)6(7,8)9;1-8-2-4(3-9)5(6)7-8/h4-5,8,20H,3H2,1-2H3;3H,2H2,1H3;2-3H,1H3
InChIKeyAOSWCTRYWJEJLN-UHFFFAOYSA-N
XLogP5.71
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.18
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 165035595
3-Iodo-1-methylpyrazole-4-carbaldehyde;(3-iodo-1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanol;4-iodo-1-(2,2,2-trifluoroethyl)pyrazole
CID 165108738
3-Bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile
CID 164949392
[1-(Cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 164951040
3-Bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol;1-ethyl-3-methylpyrazole-4-carbaldehyde
CID 164969656
(1-Ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole
CID 165006485
1-(Cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
CID 165019965
1-Ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde
CID 165023868
4-Bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde
CID 165069803
3-Bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol;1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde
CID 165086652
3-Bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol;1,3-diethylpyrazole-4-carbaldehyde
CID 165096380

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde (CID 164951389) is 1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde is CCn1cc(C(O)c2cn(C)nc2I)c(C(F)(F)F)n1.CCn1cc(I)c(C(F)(F)F)n1.Cn1cc(C=O)c(I)n1.
What is the InChIKey of 1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde?
The InChIKey is AOSWCTRYWJEJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3IN4O.C6H6F3IN2.C5H5IN2O/c1-3-19-5-6(9(16-19)11(12,13)14)8(20)7-4-18(2)17-10(7)15;1-2-12-3-4(10)5(11-12)6(7,8)9;1-8-2-4(3-9)5(6)7-8/h4-5,8,20H,3H2,1-2H3;3H,2H2,1H3;2-3H,1H3.
What are the key properties of 1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde?
1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde has a molecular weight of 926.18 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 164951389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).