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

C13H16ClN3 — CID 79578705

IUPAC4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
SMILESCc1cc(Cl)ccc1NCc1cnn(C)c1C
InChIInChI=1S/C13H16ClN3/c1-9-6-12(14)4-5-13(9)15-7-11-8-16-17(3)10(11)2/h4-6,8,15H,7H2,1-3H3
InChIKeyDBHIUKUJPQRKHZ-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.30
Rot. Bonds3

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

4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline (PubChem CID 79578705) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline.

Molecular Properties

Compound Name4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
PubChem CID79578705
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
SMILESCc1cc(Cl)ccc1NCc1cnn(C)c1C
InChIInChI=1S/C13H16ClN3/c1-9-6-12(14)4-5-13(9)15-7-11-8-16-17(3)10(11)2/h4-6,8,15H,7H2,1-3H3
InChIKeyDBHIUKUJPQRKHZ-UHFFFAOYSA-N
XLogP3.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 79579300
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-methylaniline
CID 79578562
2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine
CID 114139123
methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 79578378
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 79579398
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79579238
4-chloro-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43766570
1-(2-bromo-5-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859261
6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 103934019
5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(methylamino)benzamide
CID 106049975
2-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 106035268
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid
CID 79578895

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline?
The IUPAC name of 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline (CID 79578705) is 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline.
What is the SMILES notation for 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline?
The canonical SMILES for 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline is Cc1cc(Cl)ccc1NCc1cnn(C)c1C.
What is the InChIKey of 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline?
The InChIKey is DBHIUKUJPQRKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9-6-12(14)4-5-13(9)15-7-11-8-16-17(3)10(11)2/h4-6,8,15H,7H2,1-3H3.
What are the key properties of 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline?
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline has a molecular weight of 249.75 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline is sourced from PubChem (CID 79578705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).