1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine

C13H25BrN4 — CID 114657126

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCC(N)c1c(Br)cnn1C(C)C
InChIInChI=1S/C13H25BrN4/c1-5-17(6-2)8-7-12(15)13-11(14)9-16-18(13)10(3)4/h9-10,12H,5-8,15H2,1-4H3
InChIKeyXWXVRKRIHIIJTL-UHFFFAOYSA-N
MW317.28 g/mol
LogP2.96
Rot. Bonds7

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine (PubChem CID 114657126) has the molecular formula C13H25BrN4 and a molecular weight of 317.28 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine
PubChem CID114657126
Molecular FormulaC13H25BrN4
Molecular Weight317.28 g/mol
Exact Mass316.13
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCC(N)c1c(Br)cnn1C(C)C
InChIInChI=1S/C13H25BrN4/c1-5-17(6-2)8-7-12(15)13-11(14)9-16-18(13)10(3)4/h9-10,12H,5-8,15H2,1-4H3
InChIKeyXWXVRKRIHIIJTL-UHFFFAOYSA-N
XLogP2.96
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine
CID 114653629
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-cyclopentylethanamine
CID 105042259
1-(4-bromo-1-methylpyrazol-5-yl)-N',N'-dimethylpropane-1,3-diamine
CID 114659465
[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethylbutyl]hydrazine
CID 105336913
1-(4-chloro-1-methylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine
CID 114657125
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine
CID 114659608
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,3-dimethylbutan-1-amine
CID 105042339
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)pentan-1-ol
CID 114635608
3-(4-bromo-1-ethylpyrazol-5-yl)-N,N-diethyl-3-hydrazinylpropan-1-amine
CID 105244143
2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-fluoroethanamine
CID 114667634
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)hexan-1-ol
CID 114635708
1-(4-bromo-1-methylpyrazol-5-yl)-N',N'-diethyl-N-methylpropane-1,3-diamine
CID 114657146

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine (CID 114657126) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCC(N)c1c(Br)cnn1C(C)C.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine?
The InChIKey is XWXVRKRIHIIJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrN4/c1-5-17(6-2)8-7-12(15)13-11(14)9-16-18(13)10(3)4/h9-10,12H,5-8,15H2,1-4H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine has a molecular weight of 317.28 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 114657126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).