3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol

C22H30Br2N8O — CID 165030883

IUPAC3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol
SMILESCCc1cc(C(O)c2cn(C)nc2Br)n(C)n1.CCc1cc(Cc2cn(C)nc2Br)n(C)n1
InChIInChI=1S/C11H15BrN4O.C11H15BrN4/c1-4-7-5-9(16(3)13-7)10(17)8-6-15(2)14-11(8)12;1-4-9-6-10(16(3)13-9)5-8-7-15(2)14-11(8)12/h5-6,10,17H,4H2,1-3H3;6-7H,4-5H2,1-3H3
InChIKeyMQBWZQIBMGCQQU-UHFFFAOYSA-N
MW582.35 g/mol
LogP3.63
Rot. Bonds6

About 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol

3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol (PubChem CID 165030883) has the molecular formula C22H30Br2N8O and a molecular weight of 582.35 g/mol. Its IUPAC name is 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol.

Molecular Properties

Compound Name3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol
PubChem CID165030883
Molecular FormulaC22H30Br2N8O
Molecular Weight582.35 g/mol
Exact Mass580.09
IUPAC Name3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol
SMILESCCc1cc(C(O)c2cn(C)nc2Br)n(C)n1.CCc1cc(Cc2cn(C)nc2Br)n(C)n1
InChIInChI=1S/C11H15BrN4O.C11H15BrN4/c1-4-7-5-9(16(3)13-7)10(17)8-6-15(2)14-11(8)12;1-4-9-6-10(16(3)13-9)5-8-7-15(2)14-11(8)12/h5-6,10,17H,4H2,1-3H3;6-7H,4-5H2,1-3H3
InChIKeyMQBWZQIBMGCQQU-UHFFFAOYSA-N
XLogP3.63
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(3-Bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol
CID 164719187
(3-Bromo-1-methylpyrazol-4-yl)-[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methanol
CID 164718820
(3-Bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol
CID 164719472
(3-Bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol
CID 164719573
4-[(3-Bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile
CID 164951702
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
3-Bromo-4-[[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol
CID 164978719
(3-Bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol
CID 164981666
(3-Bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-thiazol-3-yl)methanol;3-[(3-bromo-1-methylpyrazol-4-yl)methyl]-5-ethyl-1,2-thiazole
CID 164986188
3-Bromo-4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol
CID 165003879
(3-Bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole
CID 165014205
5-[Hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
CID 165023661

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol?
The IUPAC name of 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol (CID 165030883) is 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol.
What is the SMILES notation for 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol?
The canonical SMILES for 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol is CCc1cc(C(O)c2cn(C)nc2Br)n(C)n1.CCc1cc(Cc2cn(C)nc2Br)n(C)n1.
What is the InChIKey of 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol?
The InChIKey is MQBWZQIBMGCQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O.C11H15BrN4/c1-4-7-5-9(16(3)13-7)10(17)8-6-15(2)14-11(8)12;1-4-9-6-10(16(3)13-9)5-8-7-15(2)14-11(8)12/h5-6,10,17H,4H2,1-3H3;6-7H,4-5H2,1-3H3.
What are the key properties of 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol?
3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol has a molecular weight of 582.35 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol is sourced from PubChem (CID 165030883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).