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

C21H19F2N3O4 — CID 7609729

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C21H19F2N3O4/c1-13-19(14(2)26(25-13)15-8-4-3-5-9-15)24-18(27)12-29-20(28)16-10-6-7-11-17(16)30-21(22)23/h3-11,21H,12H2,1-2H3,(H,24,27)
InChIKeyODMBAVJXZFMPLW-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.89
Rot. Bonds7

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate (PubChem CID 7609729) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
PubChem CID7609729
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C21H19F2N3O4/c1-13-19(14(2)26(25-13)15-8-4-3-5-9-15)24-18(27)12-29-20(28)16-10-6-7-11-17(16)30-21(22)23/h3-11,21H,12H2,1-2H3,(H,24,27)
InChIKeyODMBAVJXZFMPLW-UHFFFAOYSA-N
XLogP3.89
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
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] 2-(difluoromethoxy)benzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate (CID 7609729) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccccc1OC(F)F.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The InChIKey is ODMBAVJXZFMPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c1-13-19(14(2)26(25-13)15-8-4-3-5-9-15)24-18(27)12-29-20(28)16-10-6-7-11-17(16)30-21(22)23/h3-11,21H,12H2,1-2H3,(H,24,27).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate has a molecular weight of 415.40 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 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] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 7609729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).