4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine

C10H18BrN3 — CID 62441912

IUPAC4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCn1cc(Br)cn1
InChIInChI=1S/C10H18BrN3/c1-9(2)12-5-3-4-6-14-8-10(11)7-13-14/h7-9,12H,3-6H2,1-2H3
InChIKeyMQAAREZSMKZZDQ-UHFFFAOYSA-N
MW260.18 g/mol
LogP2.42
Rot. Bonds6

About 4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine

4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine (PubChem CID 62441912) has the molecular formula C10H18BrN3 and a molecular weight of 260.18 g/mol. Its IUPAC name is 4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine
PubChem CID62441912
Molecular FormulaC10H18BrN3
Molecular Weight260.18 g/mol
Exact Mass259.07
IUPAC Name4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCn1cc(Br)cn1
InChIInChI=1S/C10H18BrN3/c1-9(2)12-5-3-4-6-14-8-10(11)7-13-14/h7-9,12H,3-6H2,1-2H3
InChIKeyMQAAREZSMKZZDQ-UHFFFAOYSA-N
XLogP2.42
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine (CID 62441912) is 4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine is CC(C)NCCCCn1cc(Br)cn1.
What is the InChIKey of 4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine?
The InChIKey is MQAAREZSMKZZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3/c1-9(2)12-5-3-4-6-14-8-10(11)7-13-14/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine?
4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine has a molecular weight of 260.18 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 62441912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).