3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile

C14H21BrN4 — CID 79624943

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(n2nc(C)c(Br)c2C)C1
InChIInChI=1S/C14H21BrN4/c1-4-17-14(9-16)7-5-6-12(8-14)19-11(3)13(15)10(2)18-19/h12,17H,4-8H2,1-3H3
InChIKeyISYSDMOPXCAZFI-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.25
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile (PubChem CID 79624943) has the molecular formula C14H21BrN4 and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
PubChem CID79624943
Molecular FormulaC14H21BrN4
Molecular Weight325.25 g/mol
Exact Mass324.09
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(n2nc(C)c(Br)c2C)C1
InChIInChI=1S/C14H21BrN4/c1-4-17-14(9-16)7-5-6-12(8-14)19-11(3)13(15)10(2)18-19/h12,17H,4-8H2,1-3H3
InChIKeyISYSDMOPXCAZFI-UHFFFAOYSA-N
XLogP3.25
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile
CID 79624945
1-(cyclopropylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carbonitrile
CID 79625076
3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79626047
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 115561389
3-(3,5-dimethylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79626046
1-(ethylamino)-3-(4-ethylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79625108
1-(ethylamino)-3-(2-ethyl-5-methylpyrrolidin-1-yl)cyclohexane-1-carbonitrile
CID 83221342
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(ethylamino)cyclohexane-1-carbonitrile
CID 104960172
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile
CID 102727945
3-(4-tert-butylpiperidin-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79628775
1-(ethylamino)-3-(2-propylimidazol-1-yl)cyclohexane-1-carbonitrile
CID 79625295
1-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)cyclohexane-1-carboxamide
CID 79637457

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile (CID 79624943) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile is CCNC1(C#N)CCCC(n2nc(C)c(Br)c2C)C1.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile?
The InChIKey is ISYSDMOPXCAZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4/c1-4-17-14(9-16)7-5-6-12(8-14)19-11(3)13(15)10(2)18-19/h12,17H,4-8H2,1-3H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile has a molecular weight of 325.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79624943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).