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

C13H24ClN3 — CID 83139494

IUPAC2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine
SMILESCNCC(Cc1c(Cl)c(C)nn1C)C(C)(C)C
InChIInChI=1S/C13H24ClN3/c1-9-12(14)11(17(6)16-9)7-10(8-15-5)13(2,3)4/h10,15H,7-8H2,1-6H3
InChIKeyOORIBBDTCVVTNU-UHFFFAOYSA-N
MW257.81 g/mol
LogP2.81
Rot. Bonds4

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

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine (PubChem CID 83139494) has the molecular formula C13H24ClN3 and a molecular weight of 257.81 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine
PubChem CID83139494
Molecular FormulaC13H24ClN3
Molecular Weight257.81 g/mol
Exact Mass257.17
IUPAC Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine
SMILESCNCC(Cc1c(Cl)c(C)nn1C)C(C)(C)C
InChIInChI=1S/C13H24ClN3/c1-9-12(14)11(17(6)16-9)7-10(8-15-5)13(2,3)4/h10,15H,7-8H2,1-6H3
InChIKeyOORIBBDTCVVTNU-UHFFFAOYSA-N
XLogP2.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.81
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole
CID 83141707
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine
CID 79196955
4-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 81015475
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-N-ethyl-3,3-dimethylbutan-1-amine
CID 83139300
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
CID 105106613
4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole
CID 83143178
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methoxy-4-methylpentan-2-amine
CID 103027416
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-3-propylhexan-2-amine
CID 104996529
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-2-(4-fluorophenyl)propan-1-amine
CID 79432834
4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-dimethylpyrazole
CID 66060387
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine
CID 79059856
[1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]hydrazine
CID 103312839

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine?
The IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine (CID 83139494) is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine.
What is the SMILES notation for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine?
The canonical SMILES for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine is CNCC(Cc1c(Cl)c(C)nn1C)C(C)(C)C.
What is the InChIKey of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine?
The InChIKey is OORIBBDTCVVTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3/c1-9-12(14)11(17(6)16-9)7-10(8-15-5)13(2,3)4/h10,15H,7-8H2,1-6H3.
What are the key properties of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine?
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine has a molecular weight of 257.81 g/mol, XLogP of 2.81, 4 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]-N,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 83139494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).