[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate

C20H19N3O5 — CID 7870784

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(O)cc1O
InChIInChI=1S/C20H19N3O5/c1-12-19(13(2)23(22-12)14-6-4-3-5-7-14)21-18(26)11-28-20(27)16-9-8-15(24)10-17(16)25/h3-10,24-25H,11H2,1-2H3,(H,21,26)
InChIKeySKQHHFYTGJWGSR-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.70
Rot. Bonds5

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 7870784) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID7870784
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(O)cc1O
InChIInChI=1S/C20H19N3O5/c1-12-19(13(2)23(22-12)14-6-4-3-5-7-14)21-18(26)11-28-20(27)16-9-8-15(24)10-17(16)25/h3-10,24-25H,11H2,1-2H3,(H,21,26)
InChIKeySKQHHFYTGJWGSR-UHFFFAOYSA-N
XLogP2.70
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate (CID 7870784) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(O)cc1O.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is SKQHHFYTGJWGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-12-19(13(2)23(22-12)14-6-4-3-5-7-14)21-18(26)11-28-20(27)16-9-8-15(24)10-17(16)25/h3-10,24-25H,11H2,1-2H3,(H,21,26).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 381.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 7870784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).