(3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one

C17H22N4O3 — CID 124608907

IUPAC(3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one
SMILESCOc1cc(OC)cc(N2CC[C@H](N(C)Cc3ccn[nH]3)C2=O)c1
InChIInChI=1S/C17H22N4O3/c1-20(11-12-4-6-18-19-12)16-5-7-21(17(16)22)13-8-14(23-2)10-15(9-13)24-3/h4,6,8-10,16H,5,7,11H2,1-3H3,(H,18,19)/t16-/m0/s1
InChIKeyUVCORYACOCDHTL-INIZCTEOSA-N
MW330.39 g/mol
LogP1.66
Rot. Bonds6

About (3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one

(3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one (PubChem CID 124608907) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one
PubChem CID124608907
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one
SMILESCOc1cc(OC)cc(N2CC[C@H](N(C)Cc3ccn[nH]3)C2=O)c1
InChIInChI=1S/C17H22N4O3/c1-20(11-12-4-6-18-19-12)16-5-7-21(17(16)22)13-8-14(23-2)10-15(9-13)24-3/h4,6,8-10,16H,5,7,11H2,1-3H3,(H,18,19)/t16-/m0/s1
InChIKeyUVCORYACOCDHTL-INIZCTEOSA-N
XLogP1.66
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one (CID 124608907) is (3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one is COc1cc(OC)cc(N2CC[C@H](N(C)Cc3ccn[nH]3)C2=O)c1.
What is the InChIKey of (3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one?
The InChIKey is UVCORYACOCDHTL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-20(11-12-4-6-18-19-12)16-5-7-21(17(16)22)13-8-14(23-2)10-15(9-13)24-3/h4,6,8-10,16H,5,7,11H2,1-3H3,(H,18,19)/t16-/m0/s1.
What are the key properties of (3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one?
(3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one has a molecular weight of 330.39 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one is sourced from PubChem (CID 124608907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).