2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline

C12H14ClN3O — CID 82867022

IUPAC2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline
SMILESCOc1ccc(Cl)c(NCc2ccn(C)n2)c1
InChIInChI=1S/C12H14ClN3O/c1-16-6-5-9(15-16)8-14-12-7-10(17-2)3-4-11(12)13/h3-7,14H,8H2,1-2H3
InChIKeyXOWMTVKKYPUTEM-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.69
Rot. Bonds4

About 2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline

2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline (PubChem CID 82867022) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline
PubChem CID82867022
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline
SMILESCOc1ccc(Cl)c(NCc2ccn(C)n2)c1
InChIInChI=1S/C12H14ClN3O/c1-16-6-5-9(15-16)8-14-12-7-10(17-2)3-4-11(12)13/h3-7,14H,8H2,1-2H3
InChIKeyXOWMTVKKYPUTEM-UHFFFAOYSA-N
XLogP2.69
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82874278
2-chloro-5-methoxy-N-(pyrazin-2-ylmethyl)aniline
CID 62762564
6-methoxy-N-[(1-methylpyrazol-3-yl)methyl]isoquinolin-1-amine
CID 106539270
4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 82866817
2-chloro-N-[(2,5-dichlorophenyl)methyl]-5-methoxyaniline
CID 65315824
1-(4-methoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19618961
2-chloro-N-(furan-3-ylmethyl)-5-methoxyaniline
CID 63204279
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyaniline
CID 168583076
4,6-dimethoxy-N-[(1-methylpyrazol-3-yl)methyl]-1,3,5-triazin-2-amine
CID 82874162
3,5,6-trichloro-N-[(1-methylpyrazol-3-yl)methyl]pyridin-2-amine
CID 102751690
5-chloro-N-[(1-methylpyrazol-3-yl)methyl]quinolin-8-amine
CID 116783860
2-chloro-N-[(2,5-dimethylphenyl)methyl]-5-methoxyaniline
CID 55192756

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline (CID 82867022) is 2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline is COc1ccc(Cl)c(NCc2ccn(C)n2)c1.
What is the InChIKey of 2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline?
The InChIKey is XOWMTVKKYPUTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-16-6-5-9(15-16)8-14-12-7-10(17-2)3-4-11(12)13/h3-7,14H,8H2,1-2H3.
What are the key properties of 2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline?
2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline has a molecular weight of 251.72 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-N-[(1-methylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 82867022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).