4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol

C14H17Cl2N3O — CID 107679293

IUPAC4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol
SMILESCC(C)(C)n1cc(CNc2cc(Cl)c(O)c(Cl)c2)cn1
InChIInChI=1S/C14H17Cl2N3O/c1-14(2,3)19-8-9(7-18-19)6-17-10-4-11(15)13(20)12(16)5-10/h4-5,7-8,17,20H,6H2,1-3H3
InChIKeyUVXIPCUINPACMP-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.26
Rot. Bonds3

About 4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol

4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol (PubChem CID 107679293) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol.

Molecular Properties

Compound Name4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol
PubChem CID107679293
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol
SMILESCC(C)(C)n1cc(CNc2cc(Cl)c(O)c(Cl)c2)cn1
InChIInChI=1S/C14H17Cl2N3O/c1-14(2,3)19-8-9(7-18-19)6-17-10-4-11(15)13(20)12(16)5-10/h4-5,7-8,17,20H,6H2,1-3H3
InChIKeyUVXIPCUINPACMP-UHFFFAOYSA-N
XLogP4.26
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(trifluoromethoxy)-N-[[1-(trifluoromethyl)pyrazol-4-yl]methyl]aniline;hydrochloride
CID 168866344
3-chloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28622689
3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 60935651
3,5-dichloro-4-(difluoromethoxy)-N-[1-(1-methylpyrazol-4-yl)ethyl]aniline
CID 61793799
4-[(1-Tert-butylpyrazol-4-yl)methylamino]-2-fluorophenol
CID 64792775
3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
CID 79569267
3,5-dichloro-4-(difluoromethoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 83090177
3,5-dichloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 103569348
2-Fluoro-4-[(1-propylpyrazol-4-yl)methylamino]phenol
CID 103571528
3-chloro-4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 103817785
3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103817788
3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103817789

Frequently Asked Questions

What is the IUPAC name of 4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol?
The IUPAC name of 4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol (CID 107679293) is 4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol.
What is the SMILES notation for 4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol?
The canonical SMILES for 4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol is CC(C)(C)n1cc(CNc2cc(Cl)c(O)c(Cl)c2)cn1.
What is the InChIKey of 4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol?
The InChIKey is UVXIPCUINPACMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-14(2,3)19-8-9(7-18-19)6-17-10-4-11(15)13(20)12(16)5-10/h4-5,7-8,17,20H,6H2,1-3H3.
What are the key properties of 4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol?
4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol has a molecular weight of 314.22 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol is sourced from PubChem (CID 107679293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).