N-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine

C20H21ClFN3O — CID 45185817

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCOc1ccc(-n2ncc(C(C)NCc3ccc(F)cc3Cl)c2C)cc1
InChIInChI=1S/C20H21ClFN3O/c1-13(23-11-15-4-5-16(22)10-20(15)21)19-12-24-25(14(19)2)17-6-8-18(26-3)9-7-17/h4-10,12-13,23H,11H2,1-3H3
InChIKeyFVFSFMWIYPLFKU-UHFFFAOYSA-N
MW373.86 g/mol
LogP4.83
Rot. Bonds6

About N-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine

N-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine (PubChem CID 45185817) has the molecular formula C20H21ClFN3O and a molecular weight of 373.86 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
PubChem CID45185817
Molecular FormulaC20H21ClFN3O
Molecular Weight373.86 g/mol
Exact Mass373.14
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCOc1ccc(-n2ncc(C(C)NCc3ccc(F)cc3Cl)c2C)cc1
InChIInChI=1S/C20H21ClFN3O/c1-13(23-11-15-4-5-16(22)10-20(15)21)19-12-24-25(14(19)2)17-6-8-18(26-3)9-7-17/h4-10,12-13,23H,11H2,1-3H3
InChIKeyFVFSFMWIYPLFKU-UHFFFAOYSA-N
XLogP4.83
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethylpyrazole
CID 4306515
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106744
2-[3-(3-chlorophenyl)pyrazol-1-yl]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]acetamide
CID 141484718
US11576897, Example 30
CID 56600544
US11576897, Example 37
CID 56600549
US11576897, Example 301
CID 135230559
N-(4-Methoxyphenyl)glycine (2E)-2-[[5-chloro-3-methyl-1-(phenylmethyl)-1H-pyrazol-4-yl]methylene]hydrazide
CID 6892678
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidin-4-amine
CID 16187227
1-[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 16187264
3-(3-fluorophenyl)-1-(4-methoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazole
CID 16189228
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methoxy-2-butanamine
CID 16189801
4-[({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1-ethyl-2-pyrrolidinone
CID 16189849

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine (CID 45185817) is N-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine is COc1ccc(-n2ncc(C(C)NCc3ccc(F)cc3Cl)c2C)cc1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine?
The InChIKey is FVFSFMWIYPLFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O/c1-13(23-11-15-4-5-16(22)10-20(15)21)19-12-24-25(14(19)2)17-6-8-18(26-3)9-7-17/h4-10,12-13,23H,11H2,1-3H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine?
N-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine has a molecular weight of 373.86 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 45185817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).