5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile

C13H14BrN5 — CID 102796849

IUPAC5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile
SMILESCCNc1nn(-c2ccc(Br)cc2C)c(N)c1C#N
InChIInChI=1S/C13H14BrN5/c1-3-17-13-10(7-15)12(16)19(18-13)11-5-4-9(14)6-8(11)2/h4-6H,3,16H2,1-2H3,(H,17,18)
InChIKeyLDPRFRGECRSMJK-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.83
Rot. Bonds3

About 5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile

5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile (PubChem CID 102796849) has the molecular formula C13H14BrN5 and a molecular weight of 320.19 g/mol. Its IUPAC name is 5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile
PubChem CID102796849
Molecular FormulaC13H14BrN5
Molecular Weight320.19 g/mol
Exact Mass319.04
IUPAC Name5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile
SMILESCCNc1nn(-c2ccc(Br)cc2C)c(N)c1C#N
InChIInChI=1S/C13H14BrN5/c1-3-17-13-10(7-15)12(16)19(18-13)11-5-4-9(14)6-8(11)2/h4-6H,3,16H2,1-2H3,(H,17,18)
InChIKeyLDPRFRGECRSMJK-UHFFFAOYSA-N
XLogP2.83
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-(2-bromophenyl)-3-(ethylamino)pyrazole-4-carbonitrile
CID 102795895
5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-(ethylamino)pyrazole-4-carbonitrile
CID 102795345
5-amino-1-(2,5-dimethylphenyl)-3-(propylamino)pyrazole-4-carbonitrile
CID 102795681
1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine
CID 113420709
1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine
CID 102826426
5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
CID 102795877
5-amino-3-(cyclobutylamino)-1-(4-fluoro-2-methylphenyl)pyrazole-4-carbonitrile
CID 102796647
5-amino-1-(3-bromophenyl)-3-(cyclopropylmethylamino)pyrazole-4-carbonitrile
CID 102795874
5-amino-1-tert-butyl-3-(ethylamino)pyrazole-4-carbonitrile
CID 102795655
5-amino-1-(5-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
CID 102796719
5-amino-1-(2-bromophenyl)-3-(cyclopropylmethylamino)pyrazole-4-carbonitrile
CID 102795890
1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 104508930

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile (CID 102796849) is 5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile is CCNc1nn(-c2ccc(Br)cc2C)c(N)c1C#N.
What is the InChIKey of 5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile?
The InChIKey is LDPRFRGECRSMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5/c1-3-17-13-10(7-15)12(16)19(18-13)11-5-4-9(14)6-8(11)2/h4-6H,3,16H2,1-2H3,(H,17,18).
What are the key properties of 5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile?
5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile has a molecular weight of 320.19 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 102796849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).