3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde

C26H33Br2IN8O2 — CID 165014275

IUPAC3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
SMILESCCn1cc(C(O)c2cnn(CC3CC3)c2)c(Br)n1.CCn1cc(I)c(Br)n1.O=Cc1cnn(CC2CC2)c1
InChIInChI=1S/C13H17BrN4O.C8H10N2O.C5H6BrIN2/c1-2-17-8-11(13(14)16-17)12(19)10-5-15-18(7-10)6-9-3-4-9;11-6-8-3-9-10(5-8)4-7-1-2-7;1-2-9-3-4(7)5(6)8-9/h5,7-9,12,19H,2-4,6H2,1H3;3,5-7H,1-2,4H2;3H,2H2,1H3
InChIKeyKEDRXCKDGQKEEH-UHFFFAOYSA-N
MW776.32 g/mol
LogP5.73
Rot. Bonds9

About 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde

3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde (PubChem CID 165014275) has the molecular formula C26H33Br2IN8O2 and a molecular weight of 776.32 g/mol. Its IUPAC name is 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
PubChem CID165014275
Molecular FormulaC26H33Br2IN8O2
Molecular Weight776.32 g/mol
Exact Mass774.01
IUPAC Name3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
SMILESCCn1cc(C(O)c2cnn(CC3CC3)c2)c(Br)n1.CCn1cc(I)c(Br)n1.O=Cc1cnn(CC2CC2)c1
InChIInChI=1S/C13H17BrN4O.C8H10N2O.C5H6BrIN2/c1-2-17-8-11(13(14)16-17)12(19)10-5-15-18(7-10)6-9-3-4-9;11-6-8-3-9-10(5-8)4-7-1-2-7;1-2-9-3-4(7)5(6)8-9/h5,7-9,12,19H,2-4,6H2,1H3;3,5-7H,1-2,4H2;3H,2H2,1H3
InChIKeyKEDRXCKDGQKEEH-UHFFFAOYSA-N
XLogP5.73
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.32
LogP ≤ 55.73
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

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-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol;3-chloro-1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde
CID 164947339
3-Bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methanol
CID 164947797
(3-Bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol
CID 164951066
3-Bromo-1-(difluoromethyl)-4-iodopyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
CID 164955834
3-Bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol
CID 164982935
(5-Bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole
CID 164991821
3-Bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methanol;3-chloro-1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
CID 164997193
5-Bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;1-ethyl-5-iodopyrazole-4-carbaldehyde
CID 165005829
5-Bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
CID 165016579
3-Bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 165016710
5-Bromo-1-cyclobutyl-4-iodopyrazole;(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde
CID 165018511

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde (CID 165014275) is 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde is CCn1cc(C(O)c2cnn(CC3CC3)c2)c(Br)n1.CCn1cc(I)c(Br)n1.O=Cc1cnn(CC2CC2)c1.
What is the InChIKey of 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde?
The InChIKey is KEDRXCKDGQKEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O.C8H10N2O.C5H6BrIN2/c1-2-17-8-11(13(14)16-17)12(19)10-5-15-18(7-10)6-9-3-4-9;11-6-8-3-9-10(5-8)4-7-1-2-7;1-2-9-3-4(7)5(6)8-9/h5,7-9,12,19H,2-4,6H2,1H3;3,5-7H,1-2,4H2;3H,2H2,1H3.
What are the key properties of 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde?
3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde has a molecular weight of 776.32 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 165014275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).