(2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine

C17H23N3O — CID 95290661

IUPAC(2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine
SMILESCOc1ccccc1/C=C/CN[C@@H](C)Cn1cc(C)cn1
InChIInChI=1S/C17H23N3O/c1-14-11-19-20(12-14)13-15(2)18-10-6-8-16-7-4-5-9-17(16)21-3/h4-9,11-12,15,18H,10,13H2,1-3H3/b8-6+/t15-/m0/s1
InChIKeySZQIADGPOCEHNR-VFADXPBXSA-N
MW285.39 g/mol
LogP2.89
Rot. Bonds7

About (2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine

(2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine (PubChem CID 95290661) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine
PubChem CID95290661
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine
SMILESCOc1ccccc1/C=C/CN[C@@H](C)Cn1cc(C)cn1
InChIInChI=1S/C17H23N3O/c1-14-11-19-20(12-14)13-15(2)18-10-6-8-16-7-4-5-9-17(16)21-3/h4-9,11-12,15,18H,10,13H2,1-3H3/b8-6+/t15-/m0/s1
InChIKeySZQIADGPOCEHNR-VFADXPBXSA-N
XLogP2.89
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine?
The IUPAC name of (2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine (CID 95290661) is (2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine.
What is the SMILES notation for (2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine?
The canonical SMILES for (2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine is COc1ccccc1/C=C/CN[C@@H](C)Cn1cc(C)cn1.
What is the InChIKey of (2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine?
The InChIKey is SZQIADGPOCEHNR-VFADXPBXSA-N. The full InChI is InChI=1S/C17H23N3O/c1-14-11-19-20(12-14)13-15(2)18-10-6-8-16-7-4-5-9-17(16)21-3/h4-9,11-12,15,18H,10,13H2,1-3H3/b8-6+/t15-/m0/s1.
What are the key properties of (2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine?
(2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine has a molecular weight of 285.39 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(4-methylpyrazol-1-yl)propan-2-amine is sourced from PubChem (CID 95290661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).