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

C20H19ClN4O3 — CID 7968129

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C20H19ClN4O3/c1-12-19(13(2)25(24-12)15-6-4-3-5-7-15)23-18(26)11-28-20(27)14-8-9-16(21)17(22)10-14/h3-10H,11,22H2,1-2H3,(H,23,26)
InChIKeyYVGMNYLJPXBKIR-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.52
Rot. Bonds5

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 7968129) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID7968129
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C20H19ClN4O3/c1-12-19(13(2)25(24-12)15-6-4-3-5-7-15)23-18(26)11-28-20(27)14-8-9-16(21)17(22)10-14/h3-10H,11,22H2,1-2H3,(H,23,26)
InChIKeyYVGMNYLJPXBKIR-UHFFFAOYSA-N
XLogP3.52
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 7968129) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is YVGMNYLJPXBKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-12-19(13(2)25(24-12)15-6-4-3-5-7-15)23-18(26)11-28-20(27)14-8-9-16(21)17(22)10-14/h3-10H,11,22H2,1-2H3,(H,23,26).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 398.85 g/mol, XLogP of 3.52, 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] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 7968129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).