2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine

C13H17ClN4 — CID 114139123

IUPAC2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCc1cnn(C)c1C
InChIInChI=1S/C13H17ClN4/c1-8-4-12(15)11(14)5-13(8)16-6-10-7-17-18(3)9(10)2/h4-5,7,16H,6,15H2,1-3H3
InChIKeyBKQDFBPYCQZYHL-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.88
Rot. Bonds3

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

2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine (PubChem CID 114139123) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine
PubChem CID114139123
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCc1cnn(C)c1C
InChIInChI=1S/C13H17ClN4/c1-8-4-12(15)11(14)5-13(8)16-6-10-7-17-18(3)9(10)2/h4-5,7,16H,6,15H2,1-3H3
InChIKeyBKQDFBPYCQZYHL-UHFFFAOYSA-N
XLogP2.88
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.88
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

4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79578705
2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 113334227
2-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 106035268
6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 79578715
5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 106033980
3-chloro-2-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-2,5-diamine
CID 106035405
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79579238
2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 83076309
3-amino-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzamide
CID 114139144
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,4,6-trimethylaniline
CID 79579160
2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
CID 113334324
4-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106033797

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine (CID 114139123) is 2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine is Cc1cc(N)c(Cl)cc1NCc1cnn(C)c1C.
What is the InChIKey of 2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine?
The InChIKey is BKQDFBPYCQZYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-8-4-12(15)11(14)5-13(8)16-6-10-7-17-18(3)9(10)2/h4-5,7,16H,6,15H2,1-3H3.
What are the key properties of 2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine?
2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine has a molecular weight of 264.76 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 114139123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).