2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline

C12H10Cl3N3 — CID 106935218

IUPAC2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
SMILESC=Cn1cc(CNc2cc(Cl)c(Cl)cc2Cl)cn1
InChIInChI=1S/C12H10Cl3N3/c1-2-18-7-8(6-17-18)5-16-12-4-10(14)9(13)3-11(12)15/h2-4,6-7,16H,1,5H2
InChIKeyNMACROBPSHBXFV-UHFFFAOYSA-N
MW302.59 g/mol
LogP4.56
Rot. Bonds4

About 2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline

2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline (PubChem CID 106935218) has the molecular formula C12H10Cl3N3 and a molecular weight of 302.59 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
PubChem CID106935218
Molecular FormulaC12H10Cl3N3
Molecular Weight302.59 g/mol
Exact Mass300.99
IUPAC Name2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
SMILESC=Cn1cc(CNc2cc(Cl)c(Cl)cc2Cl)cn1
InChIInChI=1S/C12H10Cl3N3/c1-2-18-7-8(6-17-18)5-16-12-4-10(14)9(13)3-11(12)15/h2-4,6-7,16H,1,5H2
InChIKeyNMACROBPSHBXFV-UHFFFAOYSA-N
XLogP4.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline
CID 107094615
2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
CID 106935327
N-[(1-ethenylpyrazol-4-yl)methyl]naphthalen-1-amine
CID 106935180
N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 106937158
N-[(1-ethenylpyrazol-4-yl)methyl]hydroxylamine
CID 106937175
N-[(1-ethenylpyrazol-4-yl)methyl]-2,4,6-trimethylaniline
CID 106936465
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-[(1-ethenylpyrazol-4-yl)methyl]-2-methoxy-5-methylaniline
CID 106935285
2-chloro-5-[(1-ethenylpyrazol-4-yl)methylamino]-N-methylbenzamide
CID 106936516
N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline
CID 106936174
N-[(1-ethenylpyrazol-4-yl)methyl]-2-ethoxyaniline
CID 106935198

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline (CID 106935218) is 2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline is C=Cn1cc(CNc2cc(Cl)c(Cl)cc2Cl)cn1.
What is the InChIKey of 2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline?
The InChIKey is NMACROBPSHBXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3N3/c1-2-18-7-8(6-17-18)5-16-12-4-10(14)9(13)3-11(12)15/h2-4,6-7,16H,1,5H2.
What are the key properties of 2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline?
2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline has a molecular weight of 302.59 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 106935218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).