2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine

C12H15ClN4 — CID 113334227

IUPAC2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCc1cnn(C)c1
InChIInChI=1S/C12H15ClN4/c1-8-3-11(14)10(13)4-12(8)15-5-9-6-16-17(2)7-9/h3-4,6-7,15H,5,14H2,1-2H3
InChIKeyWRUJPRHXJDJBFQ-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.58
Rot. Bonds3

About 2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine

2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine (PubChem CID 113334227) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
PubChem CID113334227
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCc1cnn(C)c1
InChIInChI=1S/C12H15ClN4/c1-8-3-11(14)10(13)4-12(8)15-5-9-6-16-17(2)7-9/h3-4,6-7,15H,5,14H2,1-2H3
InChIKeyWRUJPRHXJDJBFQ-UHFFFAOYSA-N
XLogP2.58
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.58
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-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 61350782
4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
CID 103590050
2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine
CID 114139123
2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
CID 113334324
2,5-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600263
5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600349
4-methoxy-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 62865764
2,3-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28774430
4-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3,4-diamine
CID 61350597
2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine
CID 115554741
4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
CID 116735599
4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 43679399

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine (CID 113334227) is 2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine is Cc1cc(N)c(Cl)cc1NCc1cnn(C)c1.
What is the InChIKey of 2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine?
The InChIKey is WRUJPRHXJDJBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-8-3-11(14)10(13)4-12(8)15-5-9-6-16-17(2)7-9/h3-4,6-7,15H,5,14H2,1-2H3.
What are the key properties of 2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine?
2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine has a molecular weight of 250.73 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 113334227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).