3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile

C12H17BrN4 — CID 79626047

IUPAC3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(n2cc(Br)cn2)C1
InChIInChI=1S/C12H17BrN4/c1-2-15-12(9-14)5-3-4-11(6-12)17-8-10(13)7-16-17/h7-8,11,15H,2-6H2,1H3
InChIKeyVHOKAYXWLOCMGU-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.63
Rot. Bonds3

About 3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile

3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile (PubChem CID 79626047) has the molecular formula C12H17BrN4 and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
PubChem CID79626047
Molecular FormulaC12H17BrN4
Molecular Weight297.20 g/mol
Exact Mass296.06
IUPAC Name3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(n2cc(Br)cn2)C1
InChIInChI=1S/C12H17BrN4/c1-2-15-12(9-14)5-3-4-11(6-12)17-8-10(13)7-16-17/h7-8,11,15H,2-6H2,1H3
InChIKeyVHOKAYXWLOCMGU-UHFFFAOYSA-N
XLogP2.63
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile (CID 79626047) is 3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile is CCNC1(C#N)CCCC(n2cc(Br)cn2)C1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile?
The InChIKey is VHOKAYXWLOCMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4/c1-2-15-12(9-14)5-3-4-11(6-12)17-8-10(13)7-16-17/h7-8,11,15H,2-6H2,1H3.
What are the key properties of 3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile?
3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile has a molecular weight of 297.20 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79626047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).