(1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

C21H23ClFN3O2 — CID 42239930

IUPAC(1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCOc1cc(Cl)cc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c1OC
InChIInChI=1S/C21H23ClFN3O2/c1-13(24-11-15-8-16(22)9-20(27-3)21(15)28-4)19-12-25-26(14(19)2)18-7-5-6-17(23)10-18/h5-10,12-13,24H,11H2,1-4H3/t13-/m0/s1
InChIKeyGBIHUJHOJDALRI-ZDUSSCGKSA-N
MW403.89 g/mol
LogP4.84
Rot. Bonds7

About (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

(1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (PubChem CID 42239930) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
PubChem CID42239930
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name(1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCOc1cc(Cl)cc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c1OC
InChIInChI=1S/C21H23ClFN3O2/c1-13(24-11-15-8-16(22)9-20(27-3)21(15)28-4)19-12-25-26(14(19)2)18-7-5-6-17(23)10-18/h5-10,12-13,24H,11H2,1-4H3/t13-/m0/s1
InChIKeyGBIHUJHOJDALRI-ZDUSSCGKSA-N
XLogP4.84
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The IUPAC name of (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (CID 42239930) is (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.
What is the SMILES notation for (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The canonical SMILES for (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is COc1cc(Cl)cc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c1OC.
What is the InChIKey of (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The InChIKey is GBIHUJHOJDALRI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-13(24-11-15-8-16(22)9-20(27-3)21(15)28-4)19-12-25-26(14(19)2)18-7-5-6-17(23)10-18/h5-10,12-13,24H,11H2,1-4H3/t13-/m0/s1.
What are the key properties of (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
(1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine has a molecular weight of 403.89 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 42239930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).