[3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate

C22H23N3O3 — CID 55478627

IUPAC[3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1CC(=O)Oc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H23N3O3/c1-15-20(16(2)25(3)24-15)13-21(26)28-19-11-7-10-18(12-19)22(27)23-14-17-8-5-4-6-9-17/h4-12H,13-14H2,1-3H3,(H,23,27)
InChIKeyUBVHQHKQZXSEFY-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.12
Rot. Bonds6

About [3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate

[3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 55478627) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID55478627
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1CC(=O)Oc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H23N3O3/c1-15-20(16(2)25(3)24-15)13-21(26)28-19-11-7-10-18(12-19)22(27)23-14-17-8-5-4-6-9-17/h4-12H,13-14H2,1-3H3,(H,23,27)
InChIKeyUBVHQHKQZXSEFY-UHFFFAOYSA-N
XLogP3.12
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282192
2-(3-methoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 110731154
phenyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 79036776
N-butan-2-yl-3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]benzamide
CID 55749397
[3-(benzylcarbamoyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 8879306
[3-(benzylcarbamoyl)phenyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55343003
3,5-dimethoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282242
3-propan-2-yloxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
CID 19629323
3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide
CID 55893293
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 37238561
[3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate
CID 55342775
3-(2,2,3,3-tetrafluoropropoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282185

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of [3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 55478627) is [3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for [3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for [3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate is Cc1nn(C)c(C)c1CC(=O)Oc1cccc(C(=O)NCc2ccccc2)c1.
What is the InChIKey of [3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is UBVHQHKQZXSEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-20(16(2)25(3)24-15)13-21(26)28-19-11-7-10-18(12-19)22(27)23-14-17-8-5-4-6-9-17/h4-12H,13-14H2,1-3H3,(H,23,27).
What are the key properties of [3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
[3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 377.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 55478627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).