2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline

C12H12Cl3N3 — CID 43644783

IUPAC2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1n[nH]c(C)c1CNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl3N3/c1-6-8(7(2)18-17-6)5-16-12-4-10(14)9(13)3-11(12)15/h3-4,16H,5H2,1-2H3,(H,17,18)
InChIKeyWAGNLIKTZNXCCO-UHFFFAOYSA-N
MW304.61 g/mol
LogP4.60
Rot. Bonds3

About 2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline

2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 43644783) has the molecular formula C12H12Cl3N3 and a molecular weight of 304.61 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID43644783
Molecular FormulaC12H12Cl3N3
Molecular Weight304.61 g/mol
Exact Mass303.01
IUPAC Name2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1n[nH]c(C)c1CNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl3N3/c1-6-8(7(2)18-17-6)5-16-12-4-10(14)9(13)3-11(12)15/h3-4,16H,5H2,1-2H3,(H,17,18)
InChIKeyWAGNLIKTZNXCCO-UHFFFAOYSA-N
XLogP4.60
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.61
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline
CID 43733817
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43682174
3-chloro-1-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43739861
2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline
CID 63419324
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643733
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dimethylaniline
CID 43644839
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-phenylaniline
CID 43644758
4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline
CID 43719531
3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 82864525
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline
CID 79054856
2-chloro-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N,N-dimethylbenzamide
CID 43709887
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline
CID 43645020

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline (CID 43644783) is 2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline is Cc1n[nH]c(C)c1CNc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is WAGNLIKTZNXCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3/c1-6-8(7(2)18-17-6)5-16-12-4-10(14)9(13)3-11(12)15/h3-4,16H,5H2,1-2H3,(H,17,18).
What are the key properties of 2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline?
2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 304.61 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 43644783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).