3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine

C12H22ClN3 — CID 62128486

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine
SMILESCc1nn(C(C(C)N)C(C)(C)C)c(C)c1Cl
InChIInChI=1S/C12H22ClN3/c1-7(14)11(12(4,5)6)16-9(3)10(13)8(2)15-16/h7,11H,14H2,1-6H3
InChIKeyWHJBSSKFQXWXMQ-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.09
Rot. Bonds2

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine (PubChem CID 62128486) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine
PubChem CID62128486
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine
SMILESCc1nn(C(C(C)N)C(C)(C)C)c(C)c1Cl
InChIInChI=1S/C12H22ClN3/c1-7(14)11(12(4,5)6)16-9(3)10(13)8(2)15-16/h7,11H,14H2,1-6H3
InChIKeyWHJBSSKFQXWXMQ-UHFFFAOYSA-N
XLogP3.09
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine (CID 62128486) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine is Cc1nn(C(C(C)N)C(C)(C)C)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine?
The InChIKey is WHJBSSKFQXWXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-7(14)11(12(4,5)6)16-9(3)10(13)8(2)15-16/h7,11H,14H2,1-6H3.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine has a molecular weight of 243.78 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4-dimethylpentan-2-amine is sourced from PubChem (CID 62128486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).