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

C20H17ClFN3O3 — CID 8664145

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C20H17ClFN3O3/c1-12-19(13(2)25(24-12)15-6-4-3-5-7-15)23-18(26)11-28-20(27)16-9-8-14(21)10-17(16)22/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyDLDVWINYDUXKOW-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.08
Rot. Bonds5

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate (PubChem CID 8664145) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
PubChem CID8664145
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C20H17ClFN3O3/c1-12-19(13(2)25(24-12)15-6-4-3-5-7-15)23-18(26)11-28-20(27)16-9-8-14(21)10-17(16)22/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyDLDVWINYDUXKOW-UHFFFAOYSA-N
XLogP4.08
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate (CID 8664145) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The InChIKey is DLDVWINYDUXKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-12-19(13(2)25(24-12)15-6-4-3-5-7-15)23-18(26)11-28-20(27)16-9-8-14(21)10-17(16)22/h3-10H,11H2,1-2H3,(H,23,26).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate has a molecular weight of 401.83 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 8664145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).