2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine

C15H28ClN3 — CID 83159945

IUPAC2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCC(C)(Cc1c(Cl)c(C)nn1C)C(C)C
InChIInChI=1S/C15H28ClN3/c1-7-8-17-10-15(5,11(2)3)9-13-14(16)12(4)18-19(13)6/h11,17H,7-10H2,1-6H3
InChIKeyBYPGQZLOKATDKJ-UHFFFAOYSA-N
MW285.86 g/mol
LogP3.59
Rot. Bonds7

About 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine (PubChem CID 83159945) has the molecular formula C15H28ClN3 and a molecular weight of 285.86 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
PubChem CID83159945
Molecular FormulaC15H28ClN3
Molecular Weight285.86 g/mol
Exact Mass285.20
IUPAC Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCC(C)(Cc1c(Cl)c(C)nn1C)C(C)C
InChIInChI=1S/C15H28ClN3/c1-7-8-17-10-15(5,11(2)3)9-13-14(16)12(4)18-19(13)6/h11,17H,7-10H2,1-6H3
InChIKeyBYPGQZLOKATDKJ-UHFFFAOYSA-N
XLogP3.59
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.86
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine (CID 83159945) is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine is CCCNCC(C)(Cc1c(Cl)c(C)nn1C)C(C)C.
What is the InChIKey of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is BYPGQZLOKATDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClN3/c1-7-8-17-10-15(5,11(2)3)9-13-14(16)12(4)18-19(13)6/h11,17H,7-10H2,1-6H3.
What are the key properties of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine?
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine has a molecular weight of 285.86 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 83159945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).