5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile

C13H12Cl2N4 — CID 104727203

IUPAC5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1cc(Cl)c(Nc2c(C#N)c(C)nn2C)cc1Cl
InChIInChI=1S/C13H12Cl2N4/c1-7-4-11(15)12(5-10(7)14)17-13-9(6-16)8(2)18-19(13)3/h4-5,17H,1-3H3
InChIKeyBGFVYSJGGRLTID-UHFFFAOYSA-N
MW295.17 g/mol
LogP3.96
Rot. Bonds2

About 5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile

5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 104727203) has the molecular formula C13H12Cl2N4 and a molecular weight of 295.17 g/mol. Its IUPAC name is 5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID104727203
Molecular FormulaC13H12Cl2N4
Molecular Weight295.17 g/mol
Exact Mass294.04
IUPAC Name5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1cc(Cl)c(Nc2c(C#N)c(C)nn2C)cc1Cl
InChIInChI=1S/C13H12Cl2N4/c1-7-4-11(15)12(5-10(7)14)17-13-9(6-16)8(2)18-19(13)3/h4-5,17H,1-3H3
InChIKeyBGFVYSJGGRLTID-UHFFFAOYSA-N
XLogP3.96
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chloro-4-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 107606716
5-(4-chloro-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 107635265
5-(3,4-dimethylanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63752312
5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 114260200
5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 107583648
5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 65435761
5-(ethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757322
5-(isoquinolin-5-ylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63752319
2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 115755792
6-(2,5-dichloro-4-methylanilino)pyridine-2-carbonitrile
CID 104727199
2,6-dimethyl-4-(2,4,5-trichloroanilino)pyridine-3-carbonitrile
CID 81060425
4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile
CID 104727196

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile (CID 104727203) is 5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile is Cc1cc(Cl)c(Nc2c(C#N)c(C)nn2C)cc1Cl.
What is the InChIKey of 5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is BGFVYSJGGRLTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4/c1-7-4-11(15)12(5-10(7)14)17-13-9(6-16)8(2)18-19(13)3/h4-5,17H,1-3H3.
What are the key properties of 5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile?
5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 295.17 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 104727203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).