3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde

C27H38Br2IN7O2 — CID 165042570

IUPAC3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCCC1C=C(C(O)c2cn(C)nc2Br)C(C(C)C)=N1.CCn1cc(C=O)c(C(C)C)n1.Cn1cc(I)c(Br)n1
InChIInChI=1S/C14H20BrN3O.C9H14N2O.C4H4BrIN2/c1-5-9-6-10(12(16-9)8(2)3)13(19)11-7-18(4)17-14(11)15;1-4-11-5-8(6-12)9(10-11)7(2)3;1-8-2-3(6)4(5)7-8/h6-9,13,19H,5H2,1-4H3;5-7H,4H2,1-3H3;2H,1H3
InChIKeyOJDOZGDBAOZTNG-UHFFFAOYSA-N
MW779.36 g/mol
LogP6.66
Rot. Bonds7

About 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 165042570) has the molecular formula C27H38Br2IN7O2 and a molecular weight of 779.36 g/mol. Its IUPAC name is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID165042570
Molecular FormulaC27H38Br2IN7O2
Molecular Weight779.36 g/mol
Exact Mass777.05
IUPAC Name3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCCC1C=C(C(O)c2cn(C)nc2Br)C(C(C)C)=N1.CCn1cc(C=O)c(C(C)C)n1.Cn1cc(I)c(Br)n1
InChIInChI=1S/C14H20BrN3O.C9H14N2O.C4H4BrIN2/c1-5-9-6-10(12(16-9)8(2)3)13(19)11-7-18(4)17-14(11)15;1-4-11-5-8(6-12)9(10-11)7(2)3;1-8-2-3(6)4(5)7-8/h6-9,13,19H,5H2,1-4H3;5-7H,4H2,1-3H3;2H,1H3
InChIKeyOJDOZGDBAOZTNG-UHFFFAOYSA-N
XLogP6.66
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.36
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-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
5-Bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
CID 165086666
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde (CID 165042570) is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde is CCC1C=C(C(O)c2cn(C)nc2Br)C(C(C)C)=N1.CCn1cc(C=O)c(C(C)C)n1.Cn1cc(I)c(Br)n1.
What is the InChIKey of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is OJDOZGDBAOZTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O.C9H14N2O.C4H4BrIN2/c1-5-9-6-10(12(16-9)8(2)3)13(19)11-7-18(4)17-14(11)15;1-4-11-5-8(6-12)9(10-11)7(2)3;1-8-2-3(6)4(5)7-8/h6-9,13,19H,5H2,1-4H3;5-7H,4H2,1-3H3;2H,1H3.
What are the key properties of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde?
3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 779.36 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 165042570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).