2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

C14H17Cl2N3 — CID 115755792

IUPAC2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1cc(Cl)c(NCc2c(C)nn(C)c2C)cc1Cl
InChIInChI=1S/C14H17Cl2N3/c1-8-5-13(16)14(6-12(8)15)17-7-11-9(2)18-19(4)10(11)3/h5-6,17H,7H2,1-4H3
InChIKeyWYIJIQHOWQAXGZ-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.26
Rot. Bonds3

About 2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (PubChem CID 115755792) has the molecular formula C14H17Cl2N3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
PubChem CID115755792
Molecular FormulaC14H17Cl2N3
Molecular Weight298.22 g/mol
Exact Mass297.08
IUPAC Name2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1cc(Cl)c(NCc2c(C)nn(C)c2C)cc1Cl
InChIInChI=1S/C14H17Cl2N3/c1-8-5-13(16)14(6-12(8)15)17-7-11-9(2)18-19(4)10(11)3/h5-6,17H,7H2,1-4H3
InChIKeyWYIJIQHOWQAXGZ-UHFFFAOYSA-N
XLogP4.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 79236702
2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 115755785
2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol
CID 107678888
3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 103579798
3-chloro-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
CID 100619549
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxy-5-methylaniline
CID 115884099
5-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrimidin-2-amine
CID 79556372
2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 82889594
4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 54863746
2,5-dichloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrimidin-4-amine
CID 79633437
2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-3-amine
CID 79042080
2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
CID 80525912

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (CID 115755792) is 2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is Cc1cc(Cl)c(NCc2c(C)nn(C)c2C)cc1Cl.
What is the InChIKey of 2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is WYIJIQHOWQAXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3/c1-8-5-13(16)14(6-12(8)15)17-7-11-9(2)18-19(4)10(11)3/h5-6,17H,7H2,1-4H3.
What are the key properties of 2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 298.22 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 115755792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).