2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol

C13H15Cl2N3O — CID 107678888

IUPAC2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol
SMILESCc1nn(C)c(C)c1CNc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3O/c1-7-10(8(2)18(3)17-7)6-16-9-4-11(14)13(19)12(15)5-9/h4-5,16,19H,6H2,1-3H3
InChIKeyMSCCJSDBTJUSBN-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.66
Rot. Bonds3

About 2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol

2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol (PubChem CID 107678888) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol
PubChem CID107678888
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol
SMILESCc1nn(C)c(C)c1CNc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3O/c1-7-10(8(2)18(3)17-7)6-16-9-4-11(14)13(19)12(15)5-9/h4-5,16,19H,6H2,1-3H3
InChIKeyMSCCJSDBTJUSBN-UHFFFAOYSA-N
XLogP3.66
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.66
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

3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 103579798
2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
CID 80525912
methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
CID 43672647
2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 115755792
5-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrimidin-2-amine
CID 79556372
2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 82889594
N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 82884303
2,5-dichloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrimidin-4-amine
CID 79633437
2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol
CID 78960630
3-bromo-5-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 65491585
3-ethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 28618675
2-N,2-N-dimethyl-5-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridine-2,5-diamine
CID 43690392

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol?
The IUPAC name of 2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol (CID 107678888) is 2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol.
What is the SMILES notation for 2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol?
The canonical SMILES for 2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol is Cc1nn(C)c(C)c1CNc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol?
The InChIKey is MSCCJSDBTJUSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-7-10(8(2)18(3)17-7)6-16-9-4-11(14)13(19)12(15)5-9/h4-5,16,19H,6H2,1-3H3.
What are the key properties of 2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol?
2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol has a molecular weight of 300.19 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol is sourced from PubChem (CID 107678888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).