3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline

C12H13Cl2N3 — CID 55241676

IUPAC3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
SMILESCc1nn(Cc2c(N)cccc2Cl)c(C)c1Cl
InChIInChI=1S/C12H13Cl2N3/c1-7-12(14)8(2)17(16-7)6-9-10(13)4-3-5-11(9)15/h3-5H,6,15H2,1-2H3
InChIKeyWWPGJHAPYDHLEB-UHFFFAOYSA-N
MW270.16 g/mol
LogP3.44
Rot. Bonds2

About 3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline

3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline (PubChem CID 55241676) has the molecular formula C12H13Cl2N3 and a molecular weight of 270.16 g/mol. Its IUPAC name is 3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
PubChem CID55241676
Molecular FormulaC12H13Cl2N3
Molecular Weight270.16 g/mol
Exact Mass269.05
IUPAC Name3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
SMILESCc1nn(Cc2c(N)cccc2Cl)c(C)c1Cl
InChIInChI=1S/C12H13Cl2N3/c1-7-12(14)8(2)17(16-7)6-9-10(13)4-3-5-11(9)15/h3-5H,6,15H2,1-2H3
InChIKeyWWPGJHAPYDHLEB-UHFFFAOYSA-N
XLogP3.44
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 114048553
3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline
CID 63747300
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19337696
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 62727450
2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 115557341
3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline
CID 63745580
3-chloro-2-(fluoromethyl)aniline
CID 70612781
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19442181
[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanamine
CID 107557705
1-[(2,6-dichlorophenyl)methyl]-3-methylindazole
CID 58796715
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyridin-4-amine
CID 79251384
N-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 43410533

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline?
The IUPAC name of 3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline (CID 55241676) is 3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline?
The canonical SMILES for 3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline is Cc1nn(Cc2c(N)cccc2Cl)c(C)c1Cl.
What is the InChIKey of 3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline?
The InChIKey is WWPGJHAPYDHLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3/c1-7-12(14)8(2)17(16-7)6-9-10(13)4-3-5-11(9)15/h3-5H,6,15H2,1-2H3.
What are the key properties of 3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline?
3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline has a molecular weight of 270.16 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 55241676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).