2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile

C14H16BrN3 — CID 2988957

IUPAC2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCC1=NN(C(C#N)c2ccc(Br)cc2)C(C)(C)C1
InChIInChI=1S/C14H16BrN3/c1-10-8-14(2,3)18(17-10)13(9-16)11-4-6-12(15)7-5-11/h4-7,13H,8H2,1-3H3
InChIKeyFAUKGOBHZYNFGS-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.87
Rot. Bonds2

About 2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile

2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (PubChem CID 2988957) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
PubChem CID2988957
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCC1=NN(C(C#N)c2ccc(Br)cc2)C(C)(C)C1
InChIInChI=1S/C14H16BrN3/c1-10-8-14(2,3)18(17-10)13(9-16)11-4-6-12(15)7-5-11/h4-7,13H,8H2,1-3H3
InChIKeyFAUKGOBHZYNFGS-UHFFFAOYSA-N
XLogP3.87
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 7327832
(2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 723236
(2R)-2-(furan-2-yl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 7324124
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 2989763
(2R)-2-(4-bromophenyl)-2-morpholin-4-ylacetonitrile
CID 703306
(2S)-2-(4-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 124714855
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile
CID 64835341
1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 713945
2-(4-bromophenyl)butanenitrile;ethane
CID 91449921
N-[(4-bromophenyl)-cyanomethyl]methanesulfonamide
CID 82124431
1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one
CID 74961297
1-[(4-bromophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136566

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The IUPAC name of 2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (CID 2988957) is 2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The canonical SMILES for 2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is CC1=NN(C(C#N)c2ccc(Br)cc2)C(C)(C)C1.
What is the InChIKey of 2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The InChIKey is FAUKGOBHZYNFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c1-10-8-14(2,3)18(17-10)13(9-16)11-4-6-12(15)7-5-11/h4-7,13H,8H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile has a molecular weight of 306.21 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is sourced from PubChem (CID 2988957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).