(1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine

C21H24FN3O — CID 97337119

IUPAC(1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine
SMILESCO[C@@H](c1ccccc1F)[C@@H](C)NCc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C21H24FN3O/c1-15-17(14-25(24-15)18-9-5-4-6-10-18)13-23-16(2)21(26-3)19-11-7-8-12-20(19)22/h4-12,14,16,21,23H,13H2,1-3H3/t16-,21-/m1/s1
InChIKeyMNEPFHQATVXXPN-IIBYNOLFSA-N
MW353.44 g/mol
LogP4.19
Rot. Bonds7

About (1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine

(1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine (PubChem CID 97337119) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is (1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name(1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine
PubChem CID97337119
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name(1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine
SMILESCO[C@@H](c1ccccc1F)[C@@H](C)NCc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C21H24FN3O/c1-15-17(14-25(24-15)18-9-5-4-6-10-18)13-23-16(2)21(26-3)19-11-7-8-12-20(19)22/h4-12,14,16,21,23H,13H2,1-3H3/t16-,21-/m1/s1
InChIKeyMNEPFHQATVXXPN-IIBYNOLFSA-N
XLogP4.19
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine?
The IUPAC name of (1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine (CID 97337119) is (1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine.
What is the SMILES notation for (1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine?
The canonical SMILES for (1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine is CO[C@@H](c1ccccc1F)[C@@H](C)NCc1cn(-c2ccccc2)nc1C.
What is the InChIKey of (1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine?
The InChIKey is MNEPFHQATVXXPN-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H24FN3O/c1-15-17(14-25(24-15)18-9-5-4-6-10-18)13-23-16(2)21(26-3)19-11-7-8-12-20(19)22/h4-12,14,16,21,23H,13H2,1-3H3/t16-,21-/m1/s1.
What are the key properties of (1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine?
(1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine has a molecular weight of 353.44 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 97337119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).