1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine

C16H31BrN4 — CID 114656910

IUPAC1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine
SMILESCCCn1ncc(Br)c1C(NCC)C(CC)(CC)N(C)C
InChIInChI=1S/C16H31BrN4/c1-7-11-21-14(13(17)12-19-21)15(18-10-4)16(8-2,9-3)20(5)6/h12,15,18H,7-11H2,1-6H3
InChIKeyCTOWLVNNXBMYMS-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.83
Rot. Bonds9

About 1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine

1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine (PubChem CID 114656910) has the molecular formula C16H31BrN4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine
PubChem CID114656910
Molecular FormulaC16H31BrN4
Molecular Weight359.36 g/mol
Exact Mass358.17
IUPAC Name1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine
SMILESCCCn1ncc(Br)c1C(NCC)C(CC)(CC)N(C)C
InChIInChI=1S/C16H31BrN4/c1-7-11-21-14(13(17)12-19-21)15(18-10-4)16(8-2,9-3)20(5)6/h12,15,18H,7-11H2,1-6H3
InChIKeyCTOWLVNNXBMYMS-UHFFFAOYSA-N
XLogP3.83
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine
CID 114656911
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 114657423
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 114657427
1-N,2-diethyl-2-N,2-N-dimethyl-1-(2-propylpyrazol-3-yl)butane-1,2-diamine
CID 79061756
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 114648482
1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine
CID 114653804
N-[1-(4-bromo-1-propylpyrazol-5-yl)ethyl]propan-1-amine
CID 114647831
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-propan-2-yloxyethanamine
CID 105183576
N-[(4-bromo-1-propylpyrazol-5-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 105041382
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(dimethylamino)-2-ethylbutan-1-ol
CID 114644489
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3-propoxypropan-1-amine
CID 105183470
1-(4-chloro-1-propylpyrazol-5-yl)-2-ethyl-2-N,2-N-dimethylbutane-1,2-diamine
CID 114656882

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine?
The IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine (CID 114656910) is 1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine is CCCn1ncc(Br)c1C(NCC)C(CC)(CC)N(C)C.
What is the InChIKey of 1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine?
The InChIKey is CTOWLVNNXBMYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrN4/c1-7-11-21-14(13(17)12-19-21)15(18-10-4)16(8-2,9-3)20(5)6/h12,15,18H,7-11H2,1-6H3.
What are the key properties of 1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine?
1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine has a molecular weight of 359.36 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine is sourced from PubChem (CID 114656910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).