4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal

C23H25ClN4O2 — CID 123489033

IUPAC4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal
SMILESCC(C)n1ncc2c(-c3cccc(C#CC(O)(C=O)CCN(C)C)c3)nc(Cl)cc21
InChIInChI=1S/C23H25ClN4O2/c1-16(2)28-20-13-21(24)26-22(19(20)14-25-28)18-7-5-6-17(12-18)8-9-23(30,15-29)10-11-27(3)4/h5-7,12-16,30H,10-11H2,1-4H3
InChIKeyJGWDJTQRHFPSIK-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.57
Rot. Bonds6

About 4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal

4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal (PubChem CID 123489033) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal.

Molecular Properties

Compound Name4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal
PubChem CID123489033
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal
SMILESCC(C)n1ncc2c(-c3cccc(C#CC(O)(C=O)CCN(C)C)c3)nc(Cl)cc21
InChIInChI=1S/C23H25ClN4O2/c1-16(2)28-20-13-21(24)26-22(19(20)14-25-28)18-7-5-6-17(12-18)8-9-23(30,15-29)10-11-27(3)4/h5-7,12-16,30H,10-11H2,1-4H3
InChIKeyJGWDJTQRHFPSIK-UHFFFAOYSA-N
XLogP3.57
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide
CID 126724950
7-chloro-1-[3-[(3S)-3-hydroxy-3-methylpent-4-en-1-ynyl]phenyl]imidazo[1,5-a]pyridine-3-carboxamide
CID 144793368
4-(4-tert-butylphenyl)-6-chloro-1-methylpyrazolo[4,3-c]pyridine
CID 175745672
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-hydroxypropanal
CID 114636632
1-[6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]propan-1-ol
CID 158225486
tert-butyl N-[2-[2-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]ethylamino]ethyl]carbamate
CID 118958752
N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine
CID 160836521
4-methyl-1-propan-2-ylindazole
CID 139297350
(3R)-3-[2-[3-(6-chloro-1-ethylpyrazolo[4,3-c]pyridin-4-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-ethyl-4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[4,5-c]pyridine-6-carboxylate
CID 159386532
[2-(2,6-dichloroanilino)-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30800169
N-[(2-amino-4,6-dimethyl-3-pyridinyl)methyl]-6-[3-[3-(dimethylamino)propylcarbamoyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134525619
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43024203

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal?
The IUPAC name of 4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal (CID 123489033) is 4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal.
What is the SMILES notation for 4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal?
The canonical SMILES for 4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal is CC(C)n1ncc2c(-c3cccc(C#CC(O)(C=O)CCN(C)C)c3)nc(Cl)cc21.
What is the InChIKey of 4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal?
The InChIKey is JGWDJTQRHFPSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-16(2)28-20-13-21(24)26-22(19(20)14-25-28)18-7-5-6-17(12-18)8-9-23(30,15-29)10-11-27(3)4/h5-7,12-16,30H,10-11H2,1-4H3.
What are the key properties of 4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal?
4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal has a molecular weight of 424.93 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal is sourced from PubChem (CID 123489033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).