5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile

C13H13BrN4 — CID 107583648

IUPAC5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1cc(Br)cc(Nc2c(C#N)c(C)nn2C)c1
InChIInChI=1S/C13H13BrN4/c1-8-4-10(14)6-11(5-8)16-13-12(7-15)9(2)17-18(13)3/h4-6,16H,1-3H3
InChIKeyZDYAMTPVSBZPLA-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.41
Rot. Bonds2

About 5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile

5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 107583648) has the molecular formula C13H13BrN4 and a molecular weight of 305.18 g/mol. Its IUPAC name is 5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID107583648
Molecular FormulaC13H13BrN4
Molecular Weight305.18 g/mol
Exact Mass304.03
IUPAC Name5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1cc(Br)cc(Nc2c(C#N)c(C)nn2C)c1
InChIInChI=1S/C13H13BrN4/c1-8-4-10(14)6-11(5-8)16-13-12(7-15)9(2)17-18(13)3/h4-6,16H,1-3H3
InChIKeyZDYAMTPVSBZPLA-UHFFFAOYSA-N
XLogP3.41
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 65435761
5-(3,4-dimethylanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63752312
5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 114260200
5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63751463
5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 104727203
5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63756467
5-(ethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757322
5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63758890
5-(2-chloro-4-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 107606716
5-(4-chloro-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 107635265
1,3-dimethyl-5-[2-(methylamino)ethylamino]pyrazole-4-carbonitrile
CID 63758903
1,3-dimethyl-5-[2-(3-methylphenyl)ethylamino]pyrazole-4-carbonitrile
CID 63756642

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile (CID 107583648) is 5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile is Cc1cc(Br)cc(Nc2c(C#N)c(C)nn2C)c1.
What is the InChIKey of 5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is ZDYAMTPVSBZPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4/c1-8-4-10(14)6-11(5-8)16-13-12(7-15)9(2)17-18(13)3/h4-6,16H,1-3H3.
What are the key properties of 5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile?
5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 305.18 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 107583648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).