5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile

C25H22BrN5 — CID 102298984

IUPAC5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(C2=NN(c3ccc(Br)cc3)C3C4CCC(C4)C23)c1C#N
InChIInChI=1S/C25H22BrN5/c1-15-21(14-27)25(31(28-15)19-5-3-2-4-6-19)23-22-16-7-8-17(13-16)24(22)30(29-23)20-11-9-18(26)10-12-20/h2-6,9-12,16-17,22,24H,7-8,13H2,1H3
InChIKeyVVKHSEWFJUKGRN-UHFFFAOYSA-N
MW472.39 g/mol
LogP5.45
Rot. Bonds3

About 5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile

5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 102298984) has the molecular formula C25H22BrN5 and a molecular weight of 472.39 g/mol. Its IUPAC name is 5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile
PubChem CID102298984
Molecular FormulaC25H22BrN5
Molecular Weight472.39 g/mol
Exact Mass471.11
IUPAC Name5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(C2=NN(c3ccc(Br)cc3)C3C4CCC(C4)C23)c1C#N
InChIInChI=1S/C25H22BrN5/c1-15-21(14-27)25(31(28-15)19-5-3-2-4-6-19)23-22-16-7-8-17(13-16)24(22)30(29-23)20-11-9-18(26)10-12-20/h2-6,9-12,16-17,22,24H,7-8,13H2,1H3
InChIKeyVVKHSEWFJUKGRN-UHFFFAOYSA-N
XLogP5.45
TPSA57.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile
CID 39375121
1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone
CID 12528254
5-amino-1-(4-bromophenyl)-4-cyanopyrazole-3-carboxylic acid
CID 13426030
5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile
CID 16784685
5-amino-3-(3-aminopyrrolidin-1-yl)-1-(4-bromophenyl)pyrazole-4-carbonitrile
CID 102796328
5-amino-3-methyl-1-phenylfuro[3,2-d]pyrazole-4-carbonitrile
CID 15647581
4-(4-bromophenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135856974
1-(4-bromophenyl)-3,5-dimethylpyrazol-4-amine
CID 39365314
5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 17468155
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium
CID 71813499
(4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114946
5-amino-3-(3-methylpiperidin-1-yl)-1-phenylpyrazole-4-carbonitrile
CID 102795272

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile (CID 102298984) is 5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(C2=NN(c3ccc(Br)cc3)C3C4CCC(C4)C23)c1C#N.
What is the InChIKey of 5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is VVKHSEWFJUKGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5/c1-15-21(14-27)25(31(28-15)19-5-3-2-4-6-19)23-22-16-7-8-17(13-16)24(22)30(29-23)20-11-9-18(26)10-12-20/h2-6,9-12,16-17,22,24H,7-8,13H2,1H3.
What are the key properties of 5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile has a molecular weight of 472.39 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 102298984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).