3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile

C22H17BrCl2N8O2 — CID 165048136

IUPAC3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile
SMILESCn1nc(Br)cc1C#N.Cn1nc(C(O)c2cnccc2Cl)cc1C#N.O=Cc1cnccc1Cl
InChIInChI=1S/C11H9ClN4O.C6H4ClNO.C5H4BrN3/c1-16-7(5-13)4-10(15-16)11(17)8-6-14-3-2-9(8)12;7-6-1-2-8-3-5(6)4-9;1-9-4(3-7)2-5(6)8-9/h2-4,6,11,17H,1H3;1-4H;2H,1H3
InChIKeyPFMREGSFZDBQLB-UHFFFAOYSA-N
MW576.24 g/mol
LogP4.02
Rot. Bonds3

About 3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile

3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile (PubChem CID 165048136) has the molecular formula C22H17BrCl2N8O2 and a molecular weight of 576.24 g/mol. Its IUPAC name is 3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile
PubChem CID165048136
Molecular FormulaC22H17BrCl2N8O2
Molecular Weight576.24 g/mol
Exact Mass574.00
IUPAC Name3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile
SMILESCn1nc(Br)cc1C#N.Cn1nc(C(O)c2cnccc2Cl)cc1C#N.O=Cc1cnccc1Cl
InChIInChI=1S/C11H9ClN4O.C6H4ClNO.C5H4BrN3/c1-16-7(5-13)4-10(15-16)11(17)8-6-14-3-2-9(8)12;7-6-1-2-8-3-5(6)4-9;1-9-4(3-7)2-5(6)8-9/h2-4,6,11,17H,1H3;1-4H;2H,1H3
InChIKeyPFMREGSFZDBQLB-UHFFFAOYSA-N
XLogP4.02
TPSA146.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.24
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde
CID 165037120
3-[(4-Chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile
CID 165041232
4-Bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile
CID 165062990
2-Chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole
CID 165067590
5-Bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol;2-bromopyridine-3-carbaldehyde
CID 165099205
(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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile?
The IUPAC name of 3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile (CID 165048136) is 3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile?
The canonical SMILES for 3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile is Cn1nc(Br)cc1C#N.Cn1nc(C(O)c2cnccc2Cl)cc1C#N.O=Cc1cnccc1Cl.
What is the InChIKey of 3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile?
The InChIKey is PFMREGSFZDBQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O.C6H4ClNO.C5H4BrN3/c1-16-7(5-13)4-10(15-16)11(17)8-6-14-3-2-9(8)12;7-6-1-2-8-3-5(6)4-9;1-9-4(3-7)2-5(6)8-9/h2-4,6,11,17H,1H3;1-4H;2H,1H3.
What are the key properties of 3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile?
3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 576.24 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 165048136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).