1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine

C14H26ClN3O — CID 105158790

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
SMILESCCCOCCC(Cc1c(Cl)c(C)nn1C)NCC
InChIInChI=1S/C14H26ClN3O/c1-5-8-19-9-7-12(16-6-2)10-13-14(15)11(3)17-18(13)4/h12,16H,5-10H2,1-4H3
InChIKeyROCBHDMCMXJETK-UHFFFAOYSA-N
MW287.83 g/mol
LogP2.72
Rot. Bonds9

About 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine (PubChem CID 105158790) has the molecular formula C14H26ClN3O and a molecular weight of 287.83 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
PubChem CID105158790
Molecular FormulaC14H26ClN3O
Molecular Weight287.83 g/mol
Exact Mass287.18
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
SMILESCCCOCCC(Cc1c(Cl)c(C)nn1C)NCC
InChIInChI=1S/C14H26ClN3O/c1-5-8-19-9-7-12(16-6-2)10-13-14(15)11(3)17-18(13)4/h12,16H,5-10H2,1-4H3
InChIKeyROCBHDMCMXJETK-UHFFFAOYSA-N
XLogP2.72
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.83
LogP ≤ 52.72
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-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148510
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine
CID 105159851
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine
CID 105159803
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
CID 103149566
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-propylnonan-2-amine
CID 104996645
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-(oxan-2-yl)butan-2-amine
CID 104996517
4-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-N,1-N-dimethyl-3-N-propylbutane-1,3-diamine
CID 115346698
[1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-propoxybutan-2-yl]hydrazine
CID 105317826
N-ethyl-4-propoxy-1-(1-propylimidazol-2-yl)butan-2-amine
CID 105167661
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxy-N-ethylbutan-2-amine
CID 105157642
1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
CID 105162231
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine
CID 114221990

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine (CID 105158790) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine is CCCOCCC(Cc1c(Cl)c(C)nn1C)NCC.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine?
The InChIKey is ROCBHDMCMXJETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClN3O/c1-5-8-19-9-7-12(16-6-2)10-13-14(15)11(3)17-18(13)4/h12,16H,5-10H2,1-4H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine has a molecular weight of 287.83 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine is sourced from PubChem (CID 105158790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).