6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile

C9H13BrN4 — CID 165473338

IUPAC6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile
SMILESN#CCCCCCn1cc(Br)c(N)n1
InChIInChI=1S/C9H13BrN4/c10-8-7-14(13-9(8)12)6-4-2-1-3-5-11/h7H,1-4,6H2,(H2,12,13)
InChIKeySCTVCPJRRJQVLC-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.31
Rot. Bonds5

About 6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile

6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile (PubChem CID 165473338) has the molecular formula C9H13BrN4 and a molecular weight of 257.13 g/mol. Its IUPAC name is 6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile.

Molecular Properties

Compound Name6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile
PubChem CID165473338
Molecular FormulaC9H13BrN4
Molecular Weight257.13 g/mol
Exact Mass256.03
IUPAC Name6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile
SMILESN#CCCCCCn1cc(Br)c(N)n1
InChIInChI=1S/C9H13BrN4/c10-8-7-14(13-9(8)12)6-4-2-1-3-5-11/h7H,1-4,6H2,(H2,12,13)
InChIKeySCTVCPJRRJQVLC-UHFFFAOYSA-N
XLogP2.31
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile?
The IUPAC name of 6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile (CID 165473338) is 6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile.
What is the SMILES notation for 6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile?
The canonical SMILES for 6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile is N#CCCCCCn1cc(Br)c(N)n1.
What is the InChIKey of 6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile?
The InChIKey is SCTVCPJRRJQVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4/c10-8-7-14(13-9(8)12)6-4-2-1-3-5-11/h7H,1-4,6H2,(H2,12,13).
What are the key properties of 6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile?
6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile has a molecular weight of 257.13 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-4-bromopyrazol-1-yl)hexanenitrile is sourced from PubChem (CID 165473338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).