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

C13H24ClN3 — CID 115629590

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine
SMILESCc1nn(C)c(Cl)c1CNCC(C)C(C)(C)C
InChIInChI=1S/C13H24ClN3/c1-9(13(3,4)5)7-15-8-11-10(2)16-17(6)12(11)14/h9,15H,7-8H2,1-6H3
InChIKeyYOMVWXOVXOHQEF-UHFFFAOYSA-N
MW257.81 g/mol
LogP3.15
Rot. Bonds4

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

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine (PubChem CID 115629590) has the molecular formula C13H24ClN3 and a molecular weight of 257.81 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine
PubChem CID115629590
Molecular FormulaC13H24ClN3
Molecular Weight257.81 g/mol
Exact Mass257.17
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine
SMILESCc1nn(C)c(Cl)c1CNCC(C)C(C)(C)C
InChIInChI=1S/C13H24ClN3/c1-9(13(3,4)5)7-15-8-11-10(2)16-17(6)12(11)14/h9,15H,7-8H2,1-6H3
InChIKeyYOMVWXOVXOHQEF-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine
CID 107155986
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2-dicyclopropylethanamine
CID 115656604
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83144029
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbutan-2-ol
CID 115621471
1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine
CID 106354133
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine
CID 115576248
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
CID 106844376
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 103839012
3-[[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-ethylpentan-1-ol
CID 111498743
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 113470414
tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate
CID 75447083
3-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butan-2-ol
CID 111422037

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine (CID 115629590) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine is Cc1nn(C)c(Cl)c1CNCC(C)C(C)(C)C.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine?
The InChIKey is YOMVWXOVXOHQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3/c1-9(13(3,4)5)7-15-8-11-10(2)16-17(6)12(11)14/h9,15H,7-8H2,1-6H3.
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine has a molecular weight of 257.81 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 115629590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).