[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate

C22H21N3O5 — CID 37324441

IUPAC[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c(O)c1
InChIInChI=1S/C22H21N3O5/c1-29-16-9-10-17(19(26)11-16)22(28)30-13-21(27)23-20-12-18(14-7-8-14)24-25(20)15-5-3-2-4-6-15/h2-6,9-12,14,26H,7-8,13H2,1H3,(H,23,27)
InChIKeyHUNUBMGBAKZFHE-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.26
Rot. Bonds7

About [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate

[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate (PubChem CID 37324441) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
PubChem CID37324441
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c(O)c1
InChIInChI=1S/C22H21N3O5/c1-29-16-9-10-17(19(26)11-16)22(28)30-13-21(27)23-20-12-18(14-7-8-14)24-25(20)15-5-3-2-4-6-15/h2-6,9-12,14,26H,7-8,13H2,1H3,(H,23,27)
InChIKeyHUNUBMGBAKZFHE-UHFFFAOYSA-N
XLogP3.26
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate?
The IUPAC name of [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate (CID 37324441) is [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate.
What is the SMILES notation for [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate?
The canonical SMILES for [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c(O)c1.
What is the InChIKey of [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate?
The InChIKey is HUNUBMGBAKZFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-29-16-9-10-17(19(26)11-16)22(28)30-13-21(27)23-20-12-18(14-7-8-14)24-25(20)15-5-3-2-4-6-15/h2-6,9-12,14,26H,7-8,13H2,1H3,(H,23,27).
What are the key properties of [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate?
[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate has a molecular weight of 407.43 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate is sourced from PubChem (CID 37324441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).