[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate

C22H24N4O3 — CID 18127668

IUPAC[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)COC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H24N4O3/c1-24(2)19-11-9-18(10-12-19)22(28)29-16-21(27)25(3)14-17-13-23-26(15-17)20-7-5-4-6-8-20/h4-13,15H,14,16H2,1-3H3
InChIKeyWFCXYGGVNUICJD-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.75
Rot. Bonds7

About [2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate

[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 18127668) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is [2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID18127668
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)COC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H24N4O3/c1-24(2)19-11-9-18(10-12-19)22(28)29-16-21(27)25(3)14-17-13-23-26(15-17)20-7-5-4-6-8-20/h4-13,15H,14,16H2,1-3H3
InChIKeyWFCXYGGVNUICJD-UHFFFAOYSA-N
XLogP2.75
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
N-methyl-2-(2-methylphenoxy)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8950361
2-(4-fluorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961646
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845193
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
3,4-difluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950370
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 55467557
4-(methoxymethyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950596
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018372
3-fluoro-4-methoxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8962106
[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16578750
[2-(diethylamino)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 55425881

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate (CID 18127668) is [2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate is CN(Cc1cnn(-c2ccccc2)c1)C(=O)COC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of [2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is WFCXYGGVNUICJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-24(2)19-11-9-18(10-12-19)22(28)29-16-21(27)25(3)14-17-13-23-26(15-17)20-7-5-4-6-8-20/h4-13,15H,14,16H2,1-3H3.
What are the key properties of [2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate has a molecular weight of 392.46 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 18127668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).