2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol

C19H19ClFN3O2 — CID 46987199

IUPAC2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol
SMILESCOc1cc(CN(C)Cc2cn[nH]c2-c2ccc(F)cc2)cc(Cl)c1O
InChIInChI=1S/C19H19ClFN3O2/c1-24(10-12-7-16(20)19(25)17(8-12)26-2)11-14-9-22-23-18(14)13-3-5-15(21)6-4-13/h3-9,25H,10-11H2,1-2H3,(H,22,23)
InChIKeyADSZKKQJEIQLEC-UHFFFAOYSA-N
MW375.83 g/mol
LogP4.22
Rot. Bonds6

About 2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol

2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol (PubChem CID 46987199) has the molecular formula C19H19ClFN3O2 and a molecular weight of 375.83 g/mol. Its IUPAC name is 2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol
PubChem CID46987199
Molecular FormulaC19H19ClFN3O2
Molecular Weight375.83 g/mol
Exact Mass375.11
IUPAC Name2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol
SMILESCOc1cc(CN(C)Cc2cn[nH]c2-c2ccc(F)cc2)cc(Cl)c1O
InChIInChI=1S/C19H19ClFN3O2/c1-24(10-12-7-16(20)19(25)17(8-12)26-2)11-14-9-22-23-18(14)13-3-5-15(21)6-4-13/h3-9,25H,10-11H2,1-2H3,(H,22,23)
InChIKeyADSZKKQJEIQLEC-UHFFFAOYSA-N
XLogP4.22
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol?
The IUPAC name of 2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol (CID 46987199) is 2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol is COc1cc(CN(C)Cc2cn[nH]c2-c2ccc(F)cc2)cc(Cl)c1O.
What is the InChIKey of 2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol?
The InChIKey is ADSZKKQJEIQLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O2/c1-24(10-12-7-16(20)19(25)17(8-12)26-2)11-14-9-22-23-18(14)13-3-5-15(21)6-4-13/h3-9,25H,10-11H2,1-2H3,(H,22,23).
What are the key properties of 2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol?
2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol has a molecular weight of 375.83 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol is sourced from PubChem (CID 46987199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).