[1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate

C33H28FN3O3 — CID 46013421

IUPAC[1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3C)cc2)c(-c2ccccc2F)nn1-c1ccc(C)cc1C
InChIInChI=1S/C33H28FN3O3/c1-20-13-18-29(22(3)19-20)37-33(40-23(4)38)30(31(36-37)27-11-7-8-12-28(27)34)24-14-16-25(17-15-24)35-32(39)26-10-6-5-9-21(26)2/h5-19H,1-4H3,(H,35,39)
InChIKeyMHYRPTYXRSXBHA-UHFFFAOYSA-N
MW533.60 g/mol
LogP7.45
Rot. Bonds6

About [1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate

[1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate (PubChem CID 46013421) has the molecular formula C33H28FN3O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is [1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
PubChem CID46013421
Molecular FormulaC33H28FN3O3
Molecular Weight533.60 g/mol
Exact Mass533.21
IUPAC Name[1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3C)cc2)c(-c2ccccc2F)nn1-c1ccc(C)cc1C
InChIInChI=1S/C33H28FN3O3/c1-20-13-18-29(22(3)19-20)37-33(40-23(4)38)30(31(36-37)27-11-7-8-12-28(27)34)24-14-16-25(17-15-24)35-32(39)26-10-6-5-9-21(26)2/h5-19H,1-4H3,(H,35,39)
InChIKeyMHYRPTYXRSXBHA-UHFFFAOYSA-N
XLogP7.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate (CID 46013421) is [1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3C)cc2)c(-c2ccccc2F)nn1-c1ccc(C)cc1C.
What is the InChIKey of [1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate?
The InChIKey is MHYRPTYXRSXBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O3/c1-20-13-18-29(22(3)19-20)37-33(40-23(4)38)30(31(36-37)27-11-7-8-12-28(27)34)24-14-16-25(17-15-24)35-32(39)26-10-6-5-9-21(26)2/h5-19H,1-4H3,(H,35,39).
What are the key properties of [1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate?
[1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate has a molecular weight of 533.60 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).