1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile

C8H8BrN3 — CID 130696035

IUPAC1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(Cn2cc(Br)cn2)CC1
InChIInChI=1S/C8H8BrN3/c9-7-3-11-12(4-7)6-8(5-10)1-2-8/h3-4H,1-2,6H2
InChIKeyLPKJGGQLUYEUID-UHFFFAOYSA-N
MW226.08 g/mol
LogP1.95
Rot. Bonds2

About 1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile

1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile (PubChem CID 130696035) has the molecular formula C8H8BrN3 and a molecular weight of 226.08 g/mol. Its IUPAC name is 1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile
PubChem CID130696035
Molecular FormulaC8H8BrN3
Molecular Weight226.08 g/mol
Exact Mass224.99
IUPAC Name1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(Cn2cc(Br)cn2)CC1
InChIInChI=1S/C8H8BrN3/c9-7-3-11-12(4-7)6-8(5-10)1-2-8/h3-4H,1-2,6H2
InChIKeyLPKJGGQLUYEUID-UHFFFAOYSA-N
XLogP1.95
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.08
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile (CID 130696035) is 1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile is N#CC1(Cn2cc(Br)cn2)CC1.
What is the InChIKey of 1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile?
The InChIKey is LPKJGGQLUYEUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3/c9-7-3-11-12(4-7)6-8(5-10)1-2-8/h3-4H,1-2,6H2.
What are the key properties of 1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile?
1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile has a molecular weight of 226.08 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 130696035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).