[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate

C30H20F3N3O3 — CID 46013727

IUPAC[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(-c2ccc(F)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C30H20F3N3O3/c1-18(37)39-30-27(19-6-14-25(15-7-19)34-29(38)21-4-10-23(32)11-5-21)28(20-2-8-22(31)9-3-20)35-36(30)26-16-12-24(33)13-17-26/h2-17H,1H3,(H,34,38)
InChIKeyBOTQMYXQOHZGNH-UHFFFAOYSA-N
MW527.50 g/mol
LogP6.80
Rot. Bonds6

About [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate

[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate (PubChem CID 46013727) has the molecular formula C30H20F3N3O3 and a molecular weight of 527.50 g/mol. Its IUPAC name is [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate
PubChem CID46013727
Molecular FormulaC30H20F3N3O3
Molecular Weight527.50 g/mol
Exact Mass527.15
IUPAC Name[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(-c2ccc(F)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C30H20F3N3O3/c1-18(37)39-30-27(19-6-14-25(15-7-19)34-29(38)21-4-10-23(32)11-5-21)28(20-2-8-22(31)9-3-20)35-36(30)26-16-12-24(33)13-17-26/h2-17H,1H3,(H,34,38)
InChIKeyBOTQMYXQOHZGNH-UHFFFAOYSA-N
XLogP6.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013728
[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 46013229
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013684
[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013535
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013302
[3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
CID 42838411
[3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
CID 46013315
[3-(3,4-dimethoxyphenyl)-4-[4-[(3-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 42838194
[1-(3-fluorophenyl)-4-[4-[(4-methoxybenzoyl)amino]phenyl]-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013881
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate
CID 46013709
[3-[3-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42838104
[3-(3-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013459

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate (CID 46013727) is [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(-c2ccc(F)cc2)nn1-c1ccc(F)cc1.
What is the InChIKey of [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate?
The InChIKey is BOTQMYXQOHZGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F3N3O3/c1-18(37)39-30-27(19-6-14-25(15-7-19)34-29(38)21-4-10-23(32)11-5-21)28(20-2-8-22(31)9-3-20)35-36(30)26-16-12-24(33)13-17-26/h2-17H,1H3,(H,34,38).
What are the key properties of [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate?
[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate has a molecular weight of 527.50 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).