1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine

C15H19ClFN3O — CID 114659101

IUPAC1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
SMILESCNC(c1ccc(OC)cc1F)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C15H19ClFN3O/c1-9(2)20-15(12(16)8-19-20)14(18-3)11-6-5-10(21-4)7-13(11)17/h5-9,14,18H,1-4H3
InChIKeyDWFLCGNKLOGOAV-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.57
Rot. Bonds5

About 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine (PubChem CID 114659101) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
PubChem CID114659101
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
SMILESCNC(c1ccc(OC)cc1F)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C15H19ClFN3O/c1-9(2)20-15(12(16)8-19-20)14(18-3)11-6-5-10(21-4)7-13(11)17/h5-9,14,18H,1-4H3
InChIKeyDWFLCGNKLOGOAV-UHFFFAOYSA-N
XLogP3.57
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-methoxyphenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylmethanamine
CID 105041705
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-6-methoxyphenyl)-N-methylmethanamine
CID 114658510
1-(2,4-dichlorophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-N-methylmethanamine
CID 105048264
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 105041760
1-(4-bromo-2-methylphenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylmethanamine
CID 105041639
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine
CID 105041814
1-(2-chloro-6-fluorophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylmethanamine
CID 105041930
1-(4-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 114651089
1-(2-fluoro-4-methoxyphenyl)-1-(4-iodophenyl)-N-methylmethanamine
CID 43561417
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 107969110
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine
CID 105042139
1-(2-bromo-5-methylphenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylmethanamine
CID 105041667

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine?
The IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine (CID 114659101) is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine is CNC(c1ccc(OC)cc1F)c1c(Cl)cnn1C(C)C.
What is the InChIKey of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine?
The InChIKey is DWFLCGNKLOGOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O/c1-9(2)20-15(12(16)8-19-20)14(18-3)11-6-5-10(21-4)7-13(11)17/h5-9,14,18H,1-4H3.
What are the key properties of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine?
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine has a molecular weight of 311.79 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 114659101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).