[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate

C20H17F2N3O4 — CID 7701457

IUPAC[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2cccc(OC(F)F)c2)n(-c2ccccc2)n1
InChIInChI=1S/C20H17F2N3O4/c1-13-10-17(25(24-13)15-7-3-2-4-8-15)23-18(26)12-28-19(27)14-6-5-9-16(11-14)29-20(21)22/h2-11,20H,12H2,1H3,(H,23,26)
InChIKeyBQMKTTWEXVHTGY-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.58
Rot. Bonds7

About [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate (PubChem CID 7701457) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
PubChem CID7701457
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2cccc(OC(F)F)c2)n(-c2ccccc2)n1
InChIInChI=1S/C20H17F2N3O4/c1-13-10-17(25(24-13)15-7-3-2-4-8-15)23-18(26)12-28-19(27)14-6-5-9-16(11-14)29-20(21)22/h2-11,20H,12H2,1H3,(H,23,26)
InChIKeyBQMKTTWEXVHTGY-UHFFFAOYSA-N
XLogP3.58
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate (CID 7701457) is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate is Cc1cc(NC(=O)COC(=O)c2cccc(OC(F)F)c2)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The InChIKey is BQMKTTWEXVHTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c1-13-10-17(25(24-13)15-7-3-2-4-8-15)23-18(26)12-28-19(27)14-6-5-9-16(11-14)29-20(21)22/h2-11,20H,12H2,1H3,(H,23,26).
What are the key properties of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate has a molecular weight of 401.37 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 7701457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).