N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline

C15H18Cl3N3 — CID 83092160

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline
SMILESCn1cc(CNc2cc(Cl)c(Cl)cc2Cl)c(C(C)(C)C)n1
InChIInChI=1S/C15H18Cl3N3/c1-15(2,3)14-9(8-21(4)20-14)7-19-13-6-11(17)10(16)5-12(13)18/h5-6,8,19H,7H2,1-4H3
InChIKeyVWWWOELVPIKLCM-UHFFFAOYSA-N
MW346.69 g/mol
LogP5.29
Rot. Bonds3

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline (PubChem CID 83092160) has the molecular formula C15H18Cl3N3 and a molecular weight of 346.69 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline
PubChem CID83092160
Molecular FormulaC15H18Cl3N3
Molecular Weight346.69 g/mol
Exact Mass345.06
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline
SMILESCn1cc(CNc2cc(Cl)c(Cl)cc2Cl)c(C(C)(C)C)n1
InChIInChI=1S/C15H18Cl3N3/c1-15(2,3)14-9(8-21(4)20-14)7-19-13-6-11(17)10(16)5-12(13)18/h5-6,8,19H,7H2,1-4H3
InChIKeyVWWWOELVPIKLCM-UHFFFAOYSA-N
XLogP5.29
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.69
LogP ≤ 55.29
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

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-chloropyridin-3-amine
CID 83164197
2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline
CID 103478063
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trifluoroaniline
CID 83090340
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline
CID 83092162
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-chloropyridin-4-amine
CID 83089816
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)methanamine
CID 83083511
3-tert-butyl-4-chloro-1-methylpyrazole
CID 58331974
4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol
CID 83089718
6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 82995174
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylpyridin-3-amine
CID 103887758
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine
CID 83082202
3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine
CID 122167934

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline (CID 83092160) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline is Cn1cc(CNc2cc(Cl)c(Cl)cc2Cl)c(C(C)(C)C)n1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline?
The InChIKey is VWWWOELVPIKLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl3N3/c1-15(2,3)14-9(8-21(4)20-14)7-19-13-6-11(17)10(16)5-12(13)18/h5-6,8,19H,7H2,1-4H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline has a molecular weight of 346.69 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline is sourced from PubChem (CID 83092160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).