2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol

C13H24ClN3O2 — CID 114665955

IUPAC2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol
SMILESCCCNCCC(C)(O)c1c(Cl)cnn1CCOC
InChIInChI=1S/C13H24ClN3O2/c1-4-6-15-7-5-13(2,18)12-11(14)10-16-17(12)8-9-19-3/h10,15,18H,4-9H2,1-3H3
InChIKeyWBDDXTJNCLFHQW-UHFFFAOYSA-N
MW289.81 g/mol
LogP1.78
Rot. Bonds9

About 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol

2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol (PubChem CID 114665955) has the molecular formula C13H24ClN3O2 and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol.

Molecular Properties

Compound Name2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol
PubChem CID114665955
Molecular FormulaC13H24ClN3O2
Molecular Weight289.81 g/mol
Exact Mass289.16
IUPAC Name2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol
SMILESCCCNCCC(C)(O)c1c(Cl)cnn1CCOC
InChIInChI=1S/C13H24ClN3O2/c1-4-6-15-7-5-13(2,18)12-11(14)10-16-17(12)8-9-19-3/h10,15,18H,4-9H2,1-3H3
InChIKeyWBDDXTJNCLFHQW-UHFFFAOYSA-N
XLogP1.78
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol
CID 114638272
1-(tert-butylamino)-2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]propan-2-ol
CID 114666096
2-(4-chloro-1-propylpyrazol-5-yl)-4-(propan-2-ylamino)butan-2-ol
CID 114665970
1-amino-2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-2-ol
CID 114637806
3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine
CID 114667026
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(1-methylcyclopropyl)ethanol
CID 114637042
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(3,4-dimethylphenyl)ethanol
CID 114633788
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine
CID 114667014
2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol
CID 114665958
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2-methylphenyl)ethanol
CID 114633352
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(3,5-difluorophenyl)ethanol
CID 114637006
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(3-chlorophenyl)ethanol
CID 114633436

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol?
The IUPAC name of 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol (CID 114665955) is 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol.
What is the SMILES notation for 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol?
The canonical SMILES for 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol is CCCNCCC(C)(O)c1c(Cl)cnn1CCOC.
What is the InChIKey of 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol?
The InChIKey is WBDDXTJNCLFHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3O2/c1-4-6-15-7-5-13(2,18)12-11(14)10-16-17(12)8-9-19-3/h10,15,18H,4-9H2,1-3H3.
What are the key properties of 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol?
2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol has a molecular weight of 289.81 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol is sourced from PubChem (CID 114665955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).