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

C20H18ClN3O4 — CID 7787613

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C20H18ClN3O4/c1-12-19(13(2)24(23-12)15-6-4-3-5-7-15)22-18(26)11-28-20(27)16-10-14(21)8-9-17(16)25/h3-10,25H,11H2,1-2H3,(H,22,26)
InChIKeyJIJDRECDUZXBLU-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.64
Rot. Bonds5

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (PubChem CID 7787613) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
PubChem CID7787613
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C20H18ClN3O4/c1-12-19(13(2)24(23-12)15-6-4-3-5-7-15)22-18(26)11-28-20(27)16-10-14(21)8-9-17(16)25/h3-10,25H,11H2,1-2H3,(H,22,26)
InChIKeyJIJDRECDUZXBLU-UHFFFAOYSA-N
XLogP3.64
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (CID 7787613) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc(Cl)ccc1O.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The InChIKey is JIJDRECDUZXBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-12-19(13(2)24(23-12)15-6-4-3-5-7-15)22-18(26)11-28-20(27)16-10-14(21)8-9-17(16)25/h3-10,25H,11H2,1-2H3,(H,22,26).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate has a molecular weight of 399.83 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 7787613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).