methyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate

C25H17F3N4O4 — CID 162677020

IUPACmethyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(F)c(C(=O)Nc3cn[nH]c3C(=O)Nc3ccc(F)cc3)c2F)c1
InChIInChI=1S/C25H17F3N4O4/c1-36-25(35)14-4-2-3-13(11-14)17-9-10-18(27)20(21(17)28)23(33)31-19-12-29-32-22(19)24(34)30-16-7-5-15(26)6-8-16/h2-12H,1H3,(H,29,32)(H,30,34)(H,31,33)
InChIKeyVCZZGPFFETYXFN-UHFFFAOYSA-N
MW494.43 g/mol
LogP4.79
Rot. Bonds6

About methyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate

methyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate (PubChem CID 162677020) has the molecular formula C25H17F3N4O4 and a molecular weight of 494.43 g/mol. Its IUPAC name is methyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate
PubChem CID162677020
Molecular FormulaC25H17F3N4O4
Molecular Weight494.43 g/mol
Exact Mass494.12
IUPAC Namemethyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(F)c(C(=O)Nc3cn[nH]c3C(=O)Nc3ccc(F)cc3)c2F)c1
InChIInChI=1S/C25H17F3N4O4/c1-36-25(35)14-4-2-3-13(11-14)17-9-10-18(27)20(21(17)28)23(33)31-19-12-29-32-22(19)24(34)30-16-7-5-15(26)6-8-16/h2-12H,1H3,(H,29,32)(H,30,34)(H,31,33)
InChIKeyVCZZGPFFETYXFN-UHFFFAOYSA-N
XLogP4.79
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate?
The IUPAC name of methyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate (CID 162677020) is methyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(F)c(C(=O)Nc3cn[nH]c3C(=O)Nc3ccc(F)cc3)c2F)c1.
What is the InChIKey of methyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate?
The InChIKey is VCZZGPFFETYXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O4/c1-36-25(35)14-4-2-3-13(11-14)17-9-10-18(27)20(21(17)28)23(33)31-19-12-29-32-22(19)24(34)30-16-7-5-15(26)6-8-16/h2-12H,1H3,(H,29,32)(H,30,34)(H,31,33).
What are the key properties of methyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate?
methyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate has a molecular weight of 494.43 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,4-difluoro-3-[[5-[(4-fluorophenyl)carbamoyl]-1H-pyrazol-4-yl]carbamoyl]phenyl]benzoate is sourced from PubChem (CID 162677020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).