1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine

C16H31BrN4 — CID 79058069

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine
SMILESCCN(CC)C(C)(CC)C(Cc1c(Br)c(C)nn1C)NC
InChIInChI=1S/C16H31BrN4/c1-8-16(5,21(9-2)10-3)14(18-6)11-13-15(17)12(4)19-20(13)7/h14,18H,8-11H2,1-7H3
InChIKeyJADABRLVNKNPLY-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.13
Rot. Bonds8

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine (PubChem CID 79058069) has the molecular formula C16H31BrN4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine
PubChem CID79058069
Molecular FormulaC16H31BrN4
Molecular Weight359.36 g/mol
Exact Mass358.17
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine
SMILESCCN(CC)C(C)(CC)C(Cc1c(Br)c(C)nn1C)NC
InChIInChI=1S/C16H31BrN4/c1-8-16(5,21(9-2)10-3)14(18-6)11-13-15(17)12(4)19-20(13)7/h14,18H,8-11H2,1-7H3
InChIKeyJADABRLVNKNPLY-UHFFFAOYSA-N
XLogP3.13
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79064714
3-N,3-N-diethyl-1-(3-ethyl-1-methylpyrazol-5-yl)-2-N,3-dimethylpentane-2,3-diamine
CID 79058059
[1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-yl]hydrazine
CID 105245331
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N,3-dimethylhexan-2-amine
CID 105000170
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
CID 105000204
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-[1-(2-methylpropyl)cyclopentyl]ethanamine
CID 105000202
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105160975
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-N,3-N,3-N,3-tetramethylbutane-2,3-diamine
CID 79053897
3-N,3-N-diethyl-4-N,3,6-trimethylheptane-3,4-diamine
CID 79068984
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol
CID 103457086
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxy-N,3-dimethylbutan-2-amine
CID 116726553
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(4-methyl-1,3-thiazol-5-yl)ethanamine
CID 105161053

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine (CID 79058069) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine is CCN(CC)C(C)(CC)C(Cc1c(Br)c(C)nn1C)NC.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine?
The InChIKey is JADABRLVNKNPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrN4/c1-8-16(5,21(9-2)10-3)14(18-6)11-13-15(17)12(4)19-20(13)7/h14,18H,8-11H2,1-7H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine has a molecular weight of 359.36 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine is sourced from PubChem (CID 79058069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).