N-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine

C16H26BrN3 — CID 79607034

IUPACN-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine
SMILESCCc1nn(CC)c(CC(C)=CCCNC2CC2)c1Br
InChIInChI=1S/C16H26BrN3/c1-4-14-16(17)15(20(5-2)19-14)11-12(3)7-6-10-18-13-8-9-13/h7,13,18H,4-6,8-11H2,1-3H3
InChIKeyYFUURBGJGOMVDY-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.86
Rot. Bonds8

About N-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine

N-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine (PubChem CID 79607034) has the molecular formula C16H26BrN3 and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine
PubChem CID79607034
Molecular FormulaC16H26BrN3
Molecular Weight340.31 g/mol
Exact Mass339.13
IUPAC NameN-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine
SMILESCCc1nn(CC)c(CC(C)=CCCNC2CC2)c1Br
InChIInChI=1S/C16H26BrN3/c1-4-14-16(17)15(20(5-2)19-14)11-12(3)7-6-10-18-13-8-9-13/h7,13,18H,4-6,8-11H2,1-3H3
InChIKeyYFUURBGJGOMVDY-UHFFFAOYSA-N
XLogP3.86
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine?
The IUPAC name of N-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine (CID 79607034) is N-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine?
The canonical SMILES for N-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine is CCc1nn(CC)c(CC(C)=CCCNC2CC2)c1Br.
What is the InChIKey of N-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine?
The InChIKey is YFUURBGJGOMVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3/c1-4-14-16(17)15(20(5-2)19-14)11-12(3)7-6-10-18-13-8-9-13/h7,13,18H,4-6,8-11H2,1-3H3.
What are the key properties of N-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine?
N-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine has a molecular weight of 340.31 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine is sourced from PubChem (CID 79607034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).