1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine

C13H24ClN3O — CID 105186139

IUPAC1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine
SMILESCCCNC(CCCOCC)c1c(Cl)cnn1C
InChIInChI=1S/C13H24ClN3O/c1-4-8-15-12(7-6-9-18-5-2)13-11(14)10-16-17(13)3/h10,12,15H,4-9H2,1-3H3
InChIKeyOZONTPLUKHZHLN-UHFFFAOYSA-N
MW273.81 g/mol
LogP2.93
Rot. Bonds9

About 1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine

1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine (PubChem CID 105186139) has the molecular formula C13H24ClN3O and a molecular weight of 273.81 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine
PubChem CID105186139
Molecular FormulaC13H24ClN3O
Molecular Weight273.81 g/mol
Exact Mass273.16
IUPAC Name1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine
SMILESCCCNC(CCCOCC)c1c(Cl)cnn1C
InChIInChI=1S/C13H24ClN3O/c1-4-8-15-12(7-6-9-18-5-2)13-11(14)10-16-17(13)3/h10,12,15H,4-9H2,1-3H3
InChIKeyOZONTPLUKHZHLN-UHFFFAOYSA-N
XLogP2.93
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-1-methylpyrazol-5-yl)-N-propylpropan-1-amine
CID 114647778
1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148778
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine
CID 105046403
1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-N-propylbutan-1-amine
CID 114653419
1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine
CID 114647517
1-(4-chloro-1-methylpyrazol-5-yl)-2-ethoxy-N-ethylethanamine
CID 114655981
1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylpentan-1-amine
CID 105046660
1-(4-chloro-1-ethylpyrazol-5-yl)-3-propoxy-N-propylpropan-1-amine
CID 105183176
4-ethoxy-1-(2-ethylpyrazol-3-yl)-N-propylbutan-1-amine
CID 105148476
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148627
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-propylpentan-1-amine
CID 114657470
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 114658003

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine (CID 105186139) is 1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine is CCCNC(CCCOCC)c1c(Cl)cnn1C.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine?
The InChIKey is OZONTPLUKHZHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3O/c1-4-8-15-12(7-6-9-18-5-2)13-11(14)10-16-17(13)3/h10,12,15H,4-9H2,1-3H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine?
1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine has a molecular weight of 273.81 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine is sourced from PubChem (CID 105186139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).