1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine

C18H25ClFN3O — CID 56601151

IUPAC1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)(C)C)n1
InChIInChI=1S/C18H25ClFN3O/c1-18(2,3)7-8-23-17(10-15(22-23)11-21-4)24-12-13-9-14(19)5-6-16(13)20/h5-6,9-10,21H,7-8,11-12H2,1-4H3
InChIKeyYHEMCNIYTFUAQS-UHFFFAOYSA-N
MW353.87 g/mol
LogP4.41
Rot. Bonds7

About 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine

1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 56601151) has the molecular formula C18H25ClFN3O and a molecular weight of 353.87 g/mol. Its IUPAC name is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID56601151
Molecular FormulaC18H25ClFN3O
Molecular Weight353.87 g/mol
Exact Mass353.17
IUPAC Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)(C)C)n1
InChIInChI=1S/C18H25ClFN3O/c1-18(2,3)7-8-23-17(10-15(22-23)11-21-4)24-12-13-9-14(19)5-6-16(13)20/h5-6,9-10,21H,7-8,11-12H2,1-4H3
InChIKeyYHEMCNIYTFUAQS-UHFFFAOYSA-N
XLogP4.41
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine with MolForge

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Related Compounds

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
4-[5-[(5-chloro-2-fluorophenyl)methoxy]-3-(methylaminomethyl)pyrazol-1-yl]-2,2-dimethylbutan-1-ol;hydrochloride
CID 158901653
1-[1-(3,3-dimethylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
CID 56601544
1-[1-(3-methoxy-3-methylbutyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine
CID 66665056
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-benzyl-5-phenylmethoxypyrazol-3-yl)-N-methylmethanamine
CID 66665539
[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
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine (CID 56601151) is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)(C)C)n1.
What is the InChIKey of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is YHEMCNIYTFUAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O/c1-18(2,3)7-8-23-17(10-15(22-23)11-21-4)24-12-13-9-14(19)5-6-16(13)20/h5-6,9-10,21H,7-8,11-12H2,1-4H3.
What are the key properties of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine?
1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 353.87 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 56601151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).