5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline

C13H16ClN3O2 — CID 28600349

IUPAC5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCOc1cc(OC)c(NCc2cnn(C)c2)cc1Cl
InChIInChI=1S/C13H16ClN3O2/c1-17-8-9(7-16-17)6-15-11-4-10(14)12(18-2)5-13(11)19-3/h4-5,7-8,15H,6H2,1-3H3
InChIKeyPEWPSNJIAWQKJK-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.70
Rot. Bonds5

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

5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 28600349) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
PubChem CID28600349
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCOc1cc(OC)c(NCc2cnn(C)c2)cc1Cl
InChIInChI=1S/C13H16ClN3O2/c1-17-8-9(7-16-17)6-15-11-4-10(14)12(18-2)5-13(11)19-3/h4-5,7-8,15H,6H2,1-3H3
InChIKeyPEWPSNJIAWQKJK-UHFFFAOYSA-N
XLogP2.70
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 54968048
2,5-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600263
2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 113334227
[4-[(5-chloro-2,4-dimethoxyanilino)methyl]phenyl]methanol
CID 110006437
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
5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2,4-dimethoxyaniline
CID 115761863
3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 54864079
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 43718791
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 79032760
2,6-dibromo-4-chloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 114208957
1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
CID 166231091

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline (CID 28600349) is 5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline is COc1cc(OC)c(NCc2cnn(C)c2)cc1Cl.
What is the InChIKey of 5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is PEWPSNJIAWQKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-17-8-9(7-16-17)6-15-11-4-10(14)12(18-2)5-13(11)19-3/h4-5,7-8,15H,6H2,1-3H3.
What are the key properties of 5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline?
5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 281.74 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dimethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 28600349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).