2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine

C12H15ClN4 — CID 102803593

IUPAC2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1Nc1cn(C)nc1C
InChIInChI=1S/C12H15ClN4/c1-7-4-10(14)9(13)5-11(7)15-12-6-17(3)16-8(12)2/h4-6,15H,14H2,1-3H3
InChIKeyLJQLWTNMENZNIG-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.02
Rot. Bonds2

About 2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine

2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine (PubChem CID 102803593) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine
PubChem CID102803593
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1Nc1cn(C)nc1C
InChIInChI=1S/C12H15ClN4/c1-7-4-10(14)9(13)5-11(7)15-12-6-17(3)16-8(12)2/h4-6,15H,14H2,1-3H3
InChIKeyLJQLWTNMENZNIG-UHFFFAOYSA-N
XLogP3.02
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554524
4-N-(1,3-dimethylpyrazol-4-yl)benzene-1,2,4-triamine
CID 106751256
2-chloro-4-N,5-dimethylbenzene-1,4-diamine
CID 79006794
4-amino-3-chloro-N-(1,3-dimethylpyrazol-4-yl)benzamide
CID 102803289
4-N-(5-bromo-2-methylphenyl)-2-chloro-5-methylbenzene-1,4-diamine
CID 115554624
2-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyridine-2,3-diamine
CID 102803615
2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 113334227
3-amino-4-[(1,3-dimethylpyrazol-4-yl)amino]benzenesulfonamide
CID 102803689
2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine
CID 83076284
2-chloro-4-N-(2-fluoro-4-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554521
N-(2,6-dichloro-4-nitrophenyl)-1,3-dimethylpyrazol-4-amine
CID 104917704
5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile
CID 102803725

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine (CID 102803593) is 2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine is Cc1cc(N)c(Cl)cc1Nc1cn(C)nc1C.
What is the InChIKey of 2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine?
The InChIKey is LJQLWTNMENZNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-7-4-10(14)9(13)5-11(7)15-12-6-17(3)16-8(12)2/h4-6,15H,14H2,1-3H3.
What are the key properties of 2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine?
2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine has a molecular weight of 250.73 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-(1,3-dimethylpyrazol-4-yl)-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 102803593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).