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

C21H24ClN3O2 — CID 26405224

IUPAC(1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
SMILESCOc1cc(Cl)cc(CN[C@@H](C)c2cnn(-c3ccccc3)c2C)c1OC
InChIInChI=1S/C21H24ClN3O2/c1-14(19-13-24-25(15(19)2)18-8-6-5-7-9-18)23-12-16-10-17(22)11-20(26-3)21(16)27-4/h5-11,13-14,23H,12H2,1-4H3/t14-/m0/s1
InChIKeyXCMTWAWLSYNABG-AWEZNQCLSA-N
MW385.90 g/mol
LogP4.70
Rot. Bonds7

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

(1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine (PubChem CID 26405224) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
PubChem CID26405224
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name(1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
SMILESCOc1cc(Cl)cc(CN[C@@H](C)c2cnn(-c3ccccc3)c2C)c1OC
InChIInChI=1S/C21H24ClN3O2/c1-14(19-13-24-25(15(19)2)18-8-6-5-7-9-18)23-12-16-10-17(22)11-20(26-3)21(16)27-4/h5-11,13-14,23H,12H2,1-4H3/t14-/m0/s1
InChIKeyXCMTWAWLSYNABG-AWEZNQCLSA-N
XLogP4.70
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.70
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-(5-methyl-1-phenylpyrazol-4-yl)ethanamine?
The IUPAC name of (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine (CID 26405224) is (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine?
The canonical SMILES for (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine is COc1cc(Cl)cc(CN[C@@H](C)c2cnn(-c3ccccc3)c2C)c1OC.
What is the InChIKey of (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine?
The InChIKey is XCMTWAWLSYNABG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-14(19-13-24-25(15(19)2)18-8-6-5-7-9-18)23-12-16-10-17(22)11-20(26-3)21(16)27-4/h5-11,13-14,23H,12H2,1-4H3/t14-/m0/s1.
What are the key properties of (1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine?
(1S)-N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine has a molecular weight of 385.90 g/mol, XLogP of 4.70, 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-(5-methyl-1-phenylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 26405224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).