4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one

C22H25N5O2 — CID 46977257

IUPAC4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)c1cc(Cn2nc(C)cc2C)nc2ccccc12
InChIInChI=1S/C22H25N5O2/c1-4-20-21(28)23-9-10-26(20)22(29)18-12-16(13-27-15(3)11-14(2)25-27)24-19-8-6-5-7-17(18)19/h5-8,11-12,20H,4,9-10,13H2,1-3H3,(H,23,28)
InChIKeyWEGFASVXWKEPQK-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.45
Rot. Bonds4

About 4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one

4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one (PubChem CID 46977257) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one
PubChem CID46977257
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)c1cc(Cn2nc(C)cc2C)nc2ccccc12
InChIInChI=1S/C22H25N5O2/c1-4-20-21(28)23-9-10-26(20)22(29)18-12-16(13-27-15(3)11-14(2)25-27)24-19-8-6-5-7-17(18)19/h5-8,11-12,20H,4,9-10,13H2,1-3H3,(H,23,28)
InChIKeyWEGFASVXWKEPQK-UHFFFAOYSA-N
XLogP2.45
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one (CID 46977257) is 4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1C(=O)c1cc(Cn2nc(C)cc2C)nc2ccccc12.
What is the InChIKey of 4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one?
The InChIKey is WEGFASVXWKEPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-4-20-21(28)23-9-10-26(20)22(29)18-12-16(13-27-15(3)11-14(2)25-27)24-19-8-6-5-7-17(18)19/h5-8,11-12,20H,4,9-10,13H2,1-3H3,(H,23,28).
What are the key properties of 4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one?
4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one has a molecular weight of 391.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]quinoline-4-carbonyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 46977257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).