5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde

C26H29Br2Cl2I3N8O2 — CID 164983149

IUPAC5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde
SMILESCc1nn(CC2CC2)c(Br)c1C(O)c1c(I)nn(C)c1Cl.Cc1nn(CC2CC2)c(Br)c1I.Cn1nc(I)c(C=O)c1Cl
InChIInChI=1S/C13H15BrClIN4O.C8H10BrIN2.C5H4ClIN2O/c1-6-8(11(14)20(17-6)5-7-3-4-7)10(21)9-12(15)19(2)18-13(9)16;1-5-7(10)8(9)12(11-5)4-6-2-3-6;1-9-4(6)3(2-10)5(7)8-9/h7,10,21H,3-5H2,1-2H3;6H,2-4H2,1H3;2H,1H3
InChIKeyFTYAYALYGJXHDL-UHFFFAOYSA-N
MW1097.00 g/mol
LogP7.90
Rot. Bonds7

About 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde

5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde (PubChem CID 164983149) has the molecular formula C26H29Br2Cl2I3N8O2 and a molecular weight of 1097.00 g/mol. Its IUPAC name is 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde
PubChem CID164983149
Molecular FormulaC26H29Br2Cl2I3N8O2
Molecular Weight1097.00 g/mol
Exact Mass1093.73
IUPAC Name5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde
SMILESCc1nn(CC2CC2)c(Br)c1C(O)c1c(I)nn(C)c1Cl.Cc1nn(CC2CC2)c(Br)c1I.Cn1nc(I)c(C=O)c1Cl
InChIInChI=1S/C13H15BrClIN4O.C8H10BrIN2.C5H4ClIN2O/c1-6-8(11(14)20(17-6)5-7-3-4-7)10(21)9-12(15)19(2)18-13(9)16;1-5-7(10)8(9)12(11-5)4-6-2-3-6;1-9-4(6)3(2-10)5(7)8-9/h7,10,21H,3-5H2,1-2H3;6H,2-4H2,1H3;2H,1H3
InChIKeyFTYAYALYGJXHDL-UHFFFAOYSA-N
XLogP7.90
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.00
LogP ≤ 57.90
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

[5-Bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;4-[[5-bromo-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-5-chloro-3-iodo-1-methylpyrazole
CID 165093040

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde (CID 164983149) is 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde is Cc1nn(CC2CC2)c(Br)c1C(O)c1c(I)nn(C)c1Cl.Cc1nn(CC2CC2)c(Br)c1I.Cn1nc(I)c(C=O)c1Cl.
What is the InChIKey of 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde?
The InChIKey is FTYAYALYGJXHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClIN4O.C8H10BrIN2.C5H4ClIN2O/c1-6-8(11(14)20(17-6)5-7-3-4-7)10(21)9-12(15)19(2)18-13(9)16;1-5-7(10)8(9)12(11-5)4-6-2-3-6;1-9-4(6)3(2-10)5(7)8-9/h7,10,21H,3-5H2,1-2H3;6H,2-4H2,1H3;2H,1H3.
What are the key properties of 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde?
5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde has a molecular weight of 1097.00 g/mol, XLogP of 7.90, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;5-chloro-3-iodo-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 164983149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).