4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde

C20H21Br2F4IN8O2 — CID 165069803

IUPAC4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde
SMILESCCn1cc(C(O)c2nn(C(F)F)cc2Br)cn1.CCn1cc(C=O)cn1.FC(F)n1cc(Br)c(I)n1
InChIInChI=1S/C10H11BrF2N4O.C6H8N2O.C4H2BrF2IN2/c1-2-16-4-6(3-14-16)9(18)8-7(11)5-17(15-8)10(12)13;1-2-8-4-6(5-9)3-7-8;5-2-1-10(4(6)7)9-3(2)8/h3-5,9-10,18H,2H2,1H3;3-5H,2H2,1H3;1,4H
InChIKeySOLYTOBQAWTPPG-UHFFFAOYSA-N
MW768.15 g/mol
LogP5.70
Rot. Bonds7

About 4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde

4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde (PubChem CID 165069803) has the molecular formula C20H21Br2F4IN8O2 and a molecular weight of 768.15 g/mol. Its IUPAC name is 4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde
PubChem CID165069803
Molecular FormulaC20H21Br2F4IN8O2
Molecular Weight768.15 g/mol
Exact Mass765.91
IUPAC Name4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde
SMILESCCn1cc(C(O)c2nn(C(F)F)cc2Br)cn1.CCn1cc(C=O)cn1.FC(F)n1cc(Br)c(I)n1
InChIInChI=1S/C10H11BrF2N4O.C6H8N2O.C4H2BrF2IN2/c1-2-16-4-6(3-14-16)9(18)8-7(11)5-17(15-8)10(12)13;1-2-8-4-6(5-9)3-7-8;5-2-1-10(4(6)7)9-3(2)8/h3-5,9-10,18H,2H2,1H3;3-5H,2H2,1H3;1,4H
InChIKeySOLYTOBQAWTPPG-UHFFFAOYSA-N
XLogP5.70
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.15
LogP ≤ 55.70
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-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
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
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
3-Bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol
CID 164976231
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
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
3-Bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol;3-(2,2-difluoroethyl)-1-methylpyrazole-5-carbaldehyde
CID 165109402

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde?
The IUPAC name of 4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde (CID 165069803) is 4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde?
The canonical SMILES for 4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde is CCn1cc(C(O)c2nn(C(F)F)cc2Br)cn1.CCn1cc(C=O)cn1.FC(F)n1cc(Br)c(I)n1.
What is the InChIKey of 4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde?
The InChIKey is SOLYTOBQAWTPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N4O.C6H8N2O.C4H2BrF2IN2/c1-2-16-4-6(3-14-16)9(18)8-7(11)5-17(15-8)10(12)13;1-2-8-4-6(5-9)3-7-8;5-2-1-10(4(6)7)9-3(2)8/h3-5,9-10,18H,2H2,1H3;3-5H,2H2,1H3;1,4H.
What are the key properties of 4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde?
4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde has a molecular weight of 768.15 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(difluoromethyl)-3-iodopyrazole;[4-bromo-1-(difluoromethyl)pyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;1-ethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 165069803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).