5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile

C20H18Br2N4 — CID 170553221

IUPAC5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-c2nn(CCc3cc(Br)ccc3Br)c(N)c2C#N)cc1C
InChIInChI=1S/C20H18Br2N4/c1-12-3-4-15(9-13(12)2)19-17(11-23)20(24)26(25-19)8-7-14-10-16(21)5-6-18(14)22/h3-6,9-10H,7-8,24H2,1-2H3
InChIKeyKMYQVVXQIPHCET-UHFFFAOYSA-N
MW474.20 g/mol
LogP5.39
Rot. Bonds4

About 5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile

5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile (PubChem CID 170553221) has the molecular formula C20H18Br2N4 and a molecular weight of 474.20 g/mol. Its IUPAC name is 5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile
PubChem CID170553221
Molecular FormulaC20H18Br2N4
Molecular Weight474.20 g/mol
Exact Mass471.99
IUPAC Name5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-c2nn(CCc3cc(Br)ccc3Br)c(N)c2C#N)cc1C
InChIInChI=1S/C20H18Br2N4/c1-12-3-4-15(9-13(12)2)19-17(11-23)20(24)26(25-19)8-7-14-10-16(21)5-6-18(14)22/h3-6,9-10H,7-8,24H2,1-2H3
InChIKeyKMYQVVXQIPHCET-UHFFFAOYSA-N
XLogP5.39
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.20
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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5-amino-1-(3-bromophenyl)-3-(4-chlorophenyl)pyrazole-4-carbonitrile
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5-amino-3-(4-bromophenyl)-1-(3-fluorophenyl)pyrazole-4-carbonitrile
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CID 129248073
5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile
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CID 82360323
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1-[3-(3,4-dimethylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
CID 39096758
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5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile (CID 170553221) is 5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile is Cc1ccc(-c2nn(CCc3cc(Br)ccc3Br)c(N)c2C#N)cc1C.
What is the InChIKey of 5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile?
The InChIKey is KMYQVVXQIPHCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N4/c1-12-3-4-15(9-13(12)2)19-17(11-23)20(24)26(25-19)8-7-14-10-16(21)5-6-18(14)22/h3-6,9-10H,7-8,24H2,1-2H3.
What are the key properties of 5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile?
5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile has a molecular weight of 474.20 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(2,5-dibromophenyl)ethyl]-3-(3,4-dimethylphenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 170553221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).