1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine

C16H31ClN4 — CID 79059856

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine
SMILESCCN(CC)C(CC)(CC)C(N)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C16H31ClN4/c1-7-16(8-2,21(9-3)10-4)14(18)11-13-15(17)12(5)19-20(13)6/h14H,7-11,18H2,1-6H3
InChIKeySBTWLQYLAGVQCY-UHFFFAOYSA-N
MW314.91 g/mol
LogP3.15
Rot. Bonds8

About 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine (PubChem CID 79059856) has the molecular formula C16H31ClN4 and a molecular weight of 314.91 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine
PubChem CID79059856
Molecular FormulaC16H31ClN4
Molecular Weight314.91 g/mol
Exact Mass314.22
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine
SMILESCCN(CC)C(CC)(CC)C(N)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C16H31ClN4/c1-7-16(8-2,21(9-3)10-4)14(18)11-13-15(17)12(5)19-20(13)6/h14H,7-11,18H2,1-6H3
InChIKeySBTWLQYLAGVQCY-UHFFFAOYSA-N
XLogP3.15
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.91
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine
CID 79196955
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-pyrrolidin-1-ylpentan-2-amine
CID 79068946
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616317
1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine
CID 104996704
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methoxy-4-methylpentan-2-amine
CID 103027416
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 104996691
4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole
CID 66034043
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-ethylthiophen-2-yl)ethanamine
CID 104996806
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]butan-1-ol
CID 66057532
5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole
CID 83141707
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603689
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N,3,3-trimethylbutan-1-amine
CID 83139494

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine (CID 79059856) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine is CCN(CC)C(CC)(CC)C(N)Cc1c(Cl)c(C)nn1C.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine?
The InChIKey is SBTWLQYLAGVQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClN4/c1-7-16(8-2,21(9-3)10-4)14(18)11-13-15(17)12(5)19-20(13)6/h14H,7-11,18H2,1-6H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine has a molecular weight of 314.91 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-N,3-N,3-triethylpentane-2,3-diamine is sourced from PubChem (CID 79059856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).