1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine

C17H24ClN3 — CID 114862477

IUPAC1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine
SMILESCCc1c(C)nn(-c2ccc(Cl)cc2CC(N)CC)c1C
InChIInChI=1S/C17H24ClN3/c1-5-15(19)10-13-9-14(18)7-8-17(13)21-12(4)16(6-2)11(3)20-21/h7-9,15H,5-6,10,19H2,1-4H3
InChIKeyOSZQKWMQPJGGSW-UHFFFAOYSA-N
MW305.85 g/mol
LogP3.98
Rot. Bonds5

About 1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine

1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine (PubChem CID 114862477) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is 1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine
PubChem CID114862477
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC Name1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine
SMILESCCc1c(C)nn(-c2ccc(Cl)cc2CC(N)CC)c1C
InChIInChI=1S/C17H24ClN3/c1-5-15(19)10-13-9-14(18)7-8-17(13)21-12(4)16(6-2)11(3)20-21/h7-9,15H,5-6,10,19H2,1-4H3
InChIKeyOSZQKWMQPJGGSW-UHFFFAOYSA-N
XLogP3.98
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine (CID 114862477) is 1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine is CCc1c(C)nn(-c2ccc(Cl)cc2CC(N)CC)c1C.
What is the InChIKey of 1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine?
The InChIKey is OSZQKWMQPJGGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-5-15(19)10-13-9-14(18)7-8-17(13)21-12(4)16(6-2)11(3)20-21/h7-9,15H,5-6,10,19H2,1-4H3.
What are the key properties of 1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine?
1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine has a molecular weight of 305.85 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 114862477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).