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

C13H14ClN3 — CID 107094615

IUPAC2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline
SMILESC=Cn1cc(CNc2cc(C)ccc2Cl)cn1
InChIInChI=1S/C13H14ClN3/c1-3-17-9-11(8-16-17)7-15-13-6-10(2)4-5-12(13)14/h3-6,8-9,15H,1,7H2,2H3
InChIKeyWVHOPAMDBWECGT-UHFFFAOYSA-N
MW247.73 g/mol
LogP3.56
Rot. Bonds4

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

2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline (PubChem CID 107094615) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline.

Molecular Properties

Compound Name2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline
PubChem CID107094615
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline
SMILESC=Cn1cc(CNc2cc(C)ccc2Cl)cn1
InChIInChI=1S/C13H14ClN3/c1-3-17-9-11(8-16-17)7-15-13-6-10(2)4-5-12(13)14/h3-6,8-9,15H,1,7H2,2H3
InChIKeyWVHOPAMDBWECGT-UHFFFAOYSA-N
XLogP3.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-ethenylpyrazol-4-yl)methyl]-2-methoxy-5-methylaniline
CID 106935285
2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
CID 106935218
N-[(1-ethenylpyrazol-4-yl)methyl]-2,4,6-trimethylaniline
CID 106936465
2-chloro-5-[(1-ethenylpyrazol-4-yl)methylamino]-N-methylbenzamide
CID 106936516
2,5-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600263
2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
CID 106935327
N-[3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylphenyl]acetamide
CID 106936305
4-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-3-nitroaniline
CID 106936120
N-benzyl-2-chloro-5-methylaniline
CID 83290853
N-[(1-ethenylpyrazol-4-yl)methyl]naphthalen-1-amine
CID 106935180
N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline
CID 106936174
3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide
CID 106936560

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline?
The IUPAC name of 2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline (CID 107094615) is 2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline.
What is the SMILES notation for 2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline?
The canonical SMILES for 2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline is C=Cn1cc(CNc2cc(C)ccc2Cl)cn1.
What is the InChIKey of 2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline?
The InChIKey is WVHOPAMDBWECGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c1-3-17-9-11(8-16-17)7-15-13-6-10(2)4-5-12(13)14/h3-6,8-9,15H,1,7H2,2H3.
What are the key properties of 2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline?
2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline has a molecular weight of 247.73 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline is sourced from PubChem (CID 107094615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).