[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate

C20H19N3O4 — CID 18122694

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
SMILESCOc1cccc(CNC(=O)COC(=O)c2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C20H19N3O4/c1-26-18-9-5-6-15(10-18)11-21-19(24)14-27-20(25)16-12-22-23(13-16)17-7-3-2-4-8-17/h2-10,12-13H,11,14H2,1H3,(H,21,24)
InChIKeyBCJTYKGZISAJGC-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.35
Rot. Bonds7

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate (PubChem CID 18122694) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
PubChem CID18122694
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
SMILESCOc1cccc(CNC(=O)COC(=O)c2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C20H19N3O4/c1-26-18-9-5-6-15(10-18)11-21-19(24)14-27-20(25)16-12-22-23(13-16)17-7-3-2-4-8-17/h2-10,12-13H,11,14H2,1H3,(H,21,24)
InChIKeyBCJTYKGZISAJGC-UHFFFAOYSA-N
XLogP2.35
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776937
2-oxopropyl 1-phenylpyrazole-4-carboxylate
CID 55425880
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188381
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111251127
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260858
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141819
[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860539
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968009
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7372528
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875944
3-methoxy-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000530

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate (CID 18122694) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate is COc1cccc(CNC(=O)COC(=O)c2cnn(-c3ccccc3)c2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate?
The InChIKey is BCJTYKGZISAJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-26-18-9-5-6-15(10-18)11-21-19(24)14-27-20(25)16-12-22-23(13-16)17-7-3-2-4-8-17/h2-10,12-13H,11,14H2,1H3,(H,21,24).
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 18122694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).