(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane

C26H32Br2N6O2 — CID 171529409

IUPAC(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane
SMILESCC.CCc1cc(C(=O)c2cccnc2Br)nn1C.CCc1cc(C(O)c2cccnc2Br)nn1C
InChIInChI=1S/C12H14BrN3O.C12H12BrN3O.C2H6/c2*1-3-8-7-10(15-16(8)2)11(17)9-5-4-6-14-12(9)13;1-2/h4-7,11,17H,3H2,1-2H3;4-7H,3H2,1-2H3;1-2H3
InChIKeyRJIKBGFQGJIJEN-UHFFFAOYSA-N
MW620.39 g/mol
LogP5.62
Rot. Bonds6

About (2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane

(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane (PubChem CID 171529409) has the molecular formula C26H32Br2N6O2 and a molecular weight of 620.39 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane
PubChem CID171529409
Molecular FormulaC26H32Br2N6O2
Molecular Weight620.39 g/mol
Exact Mass618.10
IUPAC Name(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane
SMILESCC.CCc1cc(C(=O)c2cccnc2Br)nn1C.CCc1cc(C(O)c2cccnc2Br)nn1C
InChIInChI=1S/C12H14BrN3O.C12H12BrN3O.C2H6/c2*1-3-8-7-10(15-16(8)2)11(17)9-5-4-6-14-12(9)13;1-2/h4-7,11,17H,3H2,1-2H3;4-7H,3H2,1-2H3;1-2H3
InChIKeyRJIKBGFQGJIJEN-UHFFFAOYSA-N
XLogP5.62
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.39
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(1-Hydroxyethyl)-14-(1-methylpyrazol-4-yl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one
CID 16222698
1-[2-(2-Hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylpropan-1-one;2-methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-ol
CID 69288934
(5-Bromo-3-pyridinyl)methanol;5-pyrazol-1-ylpyridine-3-carbaldehyde;(5-pyrazol-1-yl-3-pyridinyl)methanol
CID 157360691
3-[(4-Bromo-1-methylpyrazol-3-yl)methyl]pyridine;1-methyl-3-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 159764124
5-Bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-bromo-3-pyridinyl)methanol;4-bromopyridine
CID 165033585
2-Chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde
CID 165037120
3-Bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile
CID 165048136
5-Bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde
CID 165099205
4-[(2-Bromo-3-pyridinyl)-hydroxymethyl]-1-ethylpyrazole-3-carboxylic acid
CID 171529560
4-[(2-bromo-3-pyridinyl)-hydroxymethyl]-1-ethyl-N,N-dimethylpyrazole-3-carboxamide
CID 177763648

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane?
The IUPAC name of (2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane (CID 171529409) is (2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane.
What is the SMILES notation for (2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane?
The canonical SMILES for (2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane is CC.CCc1cc(C(=O)c2cccnc2Br)nn1C.CCc1cc(C(O)c2cccnc2Br)nn1C.
What is the InChIKey of (2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane?
The InChIKey is RJIKBGFQGJIJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O.C12H12BrN3O.C2H6/c2*1-3-8-7-10(15-16(8)2)11(17)9-5-4-6-14-12(9)13;1-2/h4-7,11,17H,3H2,1-2H3;4-7H,3H2,1-2H3;1-2H3.
What are the key properties of (2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane?
(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane has a molecular weight of 620.39 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanol;(2-bromo-3-pyridinyl)-(5-ethyl-1-methylpyrazol-3-yl)methanone;ethane is sourced from PubChem (CID 171529409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).