(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone

C36H34Br2F2N8O6 — CID 165017344

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone
SMILESCCn1ncc(C(=O)c2ccnn2-c2ccc(F)cc2C2OCCO2)c1Br.CCn1ncc(C(O)c2ccnn2-c2ccc(F)cc2C2OCCO2)c1Br
InChIInChI=1S/C18H18BrFN4O3.C18H16BrFN4O3/c2*1-2-23-17(19)13(10-22-23)16(25)15-5-6-21-24(15)14-4-3-11(20)9-12(14)18-26-7-8-27-18/h3-6,9-10,16,18,25H,2,7-8H2,1H3;3-6,9-10,18H,2,7-8H2,1H3
InChIKeyKQAGEOYLQQJCGA-UHFFFAOYSA-N
MW872.52 g/mol
LogP6.38
Rot. Bonds10

About (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone

(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone (PubChem CID 165017344) has the molecular formula C36H34Br2F2N8O6 and a molecular weight of 872.52 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone
PubChem CID165017344
Molecular FormulaC36H34Br2F2N8O6
Molecular Weight872.52 g/mol
Exact Mass870.09
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone
SMILESCCn1ncc(C(=O)c2ccnn2-c2ccc(F)cc2C2OCCO2)c1Br.CCn1ncc(C(O)c2ccnn2-c2ccc(F)cc2C2OCCO2)c1Br
InChIInChI=1S/C18H18BrFN4O3.C18H16BrFN4O3/c2*1-2-23-17(19)13(10-22-23)16(25)15-5-6-21-24(15)14-4-3-11(20)9-12(14)18-26-7-8-27-18/h3-6,9-10,16,18,25H,2,7-8H2,1H3;3-6,9-10,18H,2,7-8H2,1H3
InChIKeyKQAGEOYLQQJCGA-UHFFFAOYSA-N
XLogP6.38
TPSA145.50 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.52
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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Related Compounds

(5-Bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone
CID 164718537
(5-Bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone
CID 164719019
5-Bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
CID 165039269
1-[2-[5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
CID 165108130
3-[2-[2-(1,3-Dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile
CID 164947614
1-(2-Acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile
CID 164982323
5-Bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole
CID 164986551
Magnesium;2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone;carbanide;bromide
CID 164989232
1-[2-[5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone
CID 164994891
[2-[2-(1,3-Dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone
CID 164995769
5-Bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazole
CID 165010182
2-[5-(5-Bromo-1-ethylpyrazole-4-carbonyl)-4-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone
CID 165034173

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone (CID 165017344) is (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone.
What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone is CCn1ncc(C(=O)c2ccnn2-c2ccc(F)cc2C2OCCO2)c1Br.CCn1ncc(C(O)c2ccnn2-c2ccc(F)cc2C2OCCO2)c1Br.
What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone?
The InChIKey is KQAGEOYLQQJCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN4O3.C18H16BrFN4O3/c2*1-2-23-17(19)13(10-22-23)16(25)15-5-6-21-24(15)14-4-3-11(20)9-12(14)18-26-7-8-27-18/h3-6,9-10,16,18,25H,2,7-8H2,1H3;3-6,9-10,18H,2,7-8H2,1H3.
What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone?
(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone has a molecular weight of 872.52 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 165017344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).