4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one

C23H30N6O4 — CID 121115095

IUPAC4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3cc(-c4cccc(OC)c4)n[nH]3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C23H30N6O4/c1-4-28-21(26-29(23(28)31)12-13-32-2)16-8-10-27(11-9-16)22(30)20-15-19(24-25-20)17-6-5-7-18(14-17)33-3/h5-7,14-16H,4,8-13H2,1-3H3,(H,24,25)
InChIKeyYJBBFBDKNJKGTB-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.13
Rot. Bonds8

About 4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one

4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121115095) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121115095
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3cc(-c4cccc(OC)c4)n[nH]3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C23H30N6O4/c1-4-28-21(26-29(23(28)31)12-13-32-2)16-8-10-27(11-9-16)22(30)20-15-19(24-25-20)17-6-5-7-18(14-17)33-3/h5-7,14-16H,4,8-13H2,1-3H3,(H,24,25)
InChIKeyYJBBFBDKNJKGTB-UHFFFAOYSA-N
XLogP2.13
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 91920105
(4-aminopiperidin-1-yl)-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 66485063
ethyl 1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 20918297
4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115207
3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile
CID 71793167
4-ethyl-5-[1-[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115091
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 70749061
4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115193
5-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115268
N-ethyl-4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115333
5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 71793159
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 97115765

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 121115095) is 4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)c3cc(-c4cccc(OC)c4)n[nH]3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is YJBBFBDKNJKGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-4-28-21(26-29(23(28)31)12-13-32-2)16-8-10-27(11-9-16)22(30)20-15-19(24-25-20)17-6-5-7-18(14-17)33-3/h5-7,14-16H,4,8-13H2,1-3H3,(H,24,25).
What are the key properties of 4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 454.53 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121115095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).