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

C16H22ClN3 — CID 81166323

IUPAC1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(-n2nc(C)c(C)c2C)c(Cl)c1
InChIInChI=1S/C16H22ClN3/c1-5-14(18)8-13-6-7-16(15(17)9-13)20-12(4)10(2)11(3)19-20/h6-7,9,14H,5,8,18H2,1-4H3
InChIKeyRWRJILZEDVCSKO-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.73
Rot. Bonds4

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

1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine (PubChem CID 81166323) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine
PubChem CID81166323
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(-n2nc(C)c(C)c2C)c(Cl)c1
InChIInChI=1S/C16H22ClN3/c1-5-14(18)8-13-6-7-16(15(17)9-13)20-12(4)10(2)11(3)19-20/h6-7,9,14H,5,8,18H2,1-4H3
InChIKeyRWRJILZEDVCSKO-UHFFFAOYSA-N
XLogP3.73
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine (CID 81166323) is 1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine is CCC(N)Cc1ccc(-n2nc(C)c(C)c2C)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine?
The InChIKey is RWRJILZEDVCSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-5-14(18)8-13-6-7-16(15(17)9-13)20-12(4)10(2)11(3)19-20/h6-7,9,14H,5,8,18H2,1-4H3.
What are the key properties of 1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine?
1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine has a molecular weight of 291.83 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 81166323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).