1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine

C14H26ClN3O — CID 105159803

IUPAC1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine
SMILESCCCOCCC(Cc1c(Cl)c(CC)nn1C)NC
InChIInChI=1S/C14H26ClN3O/c1-5-8-19-9-7-11(16-3)10-13-14(15)12(6-2)17-18(13)4/h11,16H,5-10H2,1-4H3
InChIKeyQMCJQEUCHLGMSR-UHFFFAOYSA-N
MW287.83 g/mol
LogP2.58
Rot. Bonds9

About 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine (PubChem CID 105159803) has the molecular formula C14H26ClN3O and a molecular weight of 287.83 g/mol. Its IUPAC name is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine
PubChem CID105159803
Molecular FormulaC14H26ClN3O
Molecular Weight287.83 g/mol
Exact Mass287.18
IUPAC Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine
SMILESCCCOCCC(Cc1c(Cl)c(CC)nn1C)NC
InChIInChI=1S/C14H26ClN3O/c1-5-8-19-9-7-11(16-3)10-13-14(15)12(6-2)17-18(13)4/h11,16H,5-10H2,1-4H3
InChIKeyQMCJQEUCHLGMSR-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
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-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine
CID 105159851
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-5,5,5-trifluoro-N-methylpentan-2-amine
CID 79952752
4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 115346379
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
CID 105158790
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(3-ethoxycyclobutyl)-N-methylpropan-2-amine
CID 103168933
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(2-methoxyethoxy)butan-2-ol
CID 102927690
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(2-methoxyethoxy)butan-2-amine
CID 102927949
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-pyridin-3-ylbutan-2-amine
CID 105159842
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-propan-2-ylhexan-2-amine
CID 79413022
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-N-methylpentan-2-amine
CID 116715572
4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine
CID 81012559
[1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-ethoxyhexan-2-yl]hydrazine
CID 105271455

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine?
The IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine (CID 105159803) is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine.
What is the SMILES notation for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine?
The canonical SMILES for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine is CCCOCCC(Cc1c(Cl)c(CC)nn1C)NC.
What is the InChIKey of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine?
The InChIKey is QMCJQEUCHLGMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClN3O/c1-5-8-19-9-7-11(16-3)10-13-14(15)12(6-2)17-18(13)4/h11,16H,5-10H2,1-4H3.
What are the key properties of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine?
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine has a molecular weight of 287.83 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine is sourced from PubChem (CID 105159803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).