4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride

C18H26Cl2FN3O2 — CID 158901653

IUPAC4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)(C)CO)n1.Cl
InChIInChI=1S/C18H25ClFN3O2.ClH/c1-18(2,12-24)6-7-23-17(9-15(22-23)10-21-3)25-11-13-8-14(19)4-5-16(13)20;/h4-5,8-9,21,24H,6-7,10-12H2,1-3H3;1H
InChIKeyAGXHHXVOBMNZDW-UHFFFAOYSA-N
MW406.33 g/mol
LogP3.80
Rot. Bonds9

About 4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride

4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride (PubChem CID 158901653) has the molecular formula C18H26Cl2FN3O2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride
PubChem CID158901653
Molecular FormulaC18H26Cl2FN3O2
Molecular Weight406.33 g/mol
Exact Mass405.14
IUPAC Name4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)(C)CO)n1.Cl
InChIInChI=1S/C18H25ClFN3O2.ClH/c1-18(2,12-24)6-7-23-17(9-15(22-23)10-21-3)25-11-13-8-14(19)4-5-16(13)20;/h4-5,8-9,21,24H,6-7,10-12H2,1-3H3;1H
InChIKeyAGXHHXVOBMNZDW-UHFFFAOYSA-N
XLogP3.80
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride with MolForge

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Related Compounds

1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine
CID 56601151
1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-methoxy-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride
CID 66665464
1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)pyrazol-3-yl]-N-methylmethanamine
CID 56601750
1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
CID 56601544
5-[(2,5-difluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)-3-propylpyrazole;hydrochloride
CID 158887581
1-[1-(cyclohexylmethyl)-5-[(2-fluoro-5-methylphenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine;hydrochloride
CID 66665525
1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine
CID 66665056
[5-[(2,5-difluorophenyl)methoxy]-1-(3-methylbutyl)pyrazol-3-yl]methanamine
CID 66665037
1-[1-(cyclopentylmethyl)-5-[(2-fluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine;2,2,2-trifluoroacetic acid
CID 66665335
cyclohexane;1-[1-(2-fluoroethyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine;hydrochloride
CID 174683131
1-(1-benzyl-5-phenylmethoxypyrazol-3-yl)-N-methylmethanamine
CID 66665539
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 103050327

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride?
The IUPAC name of 4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride (CID 158901653) is 4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride.
What is the SMILES notation for 4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride?
The canonical SMILES for 4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride is CNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)(C)CO)n1.Cl.
What is the InChIKey of 4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride?
The InChIKey is AGXHHXVOBMNZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O2.ClH/c1-18(2,12-24)6-7-23-17(9-15(22-23)10-21-3)25-11-13-8-14(19)4-5-16(13)20;/h4-5,8-9,21,24H,6-7,10-12H2,1-3H3;1H.
What are the key properties of 4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride?
4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride has a molecular weight of 406.33 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride is sourced from PubChem (CID 158901653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).