(3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one

C18H24N4O3 — CID 95206781

IUPAC(3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one
SMILESCOc1ccc(-c2[nH]ncc2CN2CCN(C)C(=O)[C@@H]2C)cc1OC
InChIInChI=1S/C18H24N4O3/c1-12-18(23)21(2)7-8-22(12)11-14-10-19-20-17(14)13-5-6-15(24-3)16(9-13)25-4/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyVKLCMXTWZFLEKV-LBPRGKRZSA-N
MW344.42 g/mol
LogP1.76
Rot. Bonds5

About (3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one

(3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one (PubChem CID 95206781) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one
PubChem CID95206781
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one
SMILESCOc1ccc(-c2[nH]ncc2CN2CCN(C)C(=O)[C@@H]2C)cc1OC
InChIInChI=1S/C18H24N4O3/c1-12-18(23)21(2)7-8-22(12)11-14-10-19-20-17(14)13-5-6-15(24-3)16(9-13)25-4/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyVKLCMXTWZFLEKV-LBPRGKRZSA-N
XLogP1.76
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one?
The IUPAC name of (3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one (CID 95206781) is (3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one?
The canonical SMILES for (3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one is COc1ccc(-c2[nH]ncc2CN2CCN(C)C(=O)[C@@H]2C)cc1OC.
What is the InChIKey of (3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one?
The InChIKey is VKLCMXTWZFLEKV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12-18(23)21(2)7-8-22(12)11-14-10-19-20-17(14)13-5-6-15(24-3)16(9-13)25-4/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one?
(3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one has a molecular weight of 344.42 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one is sourced from PubChem (CID 95206781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).