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

C32H25ClFN3O3 — CID 46013409

IUPAC[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(-c2ccccc2F)nn1-c1cccc(C)c1C
InChIInChI=1S/C32H25ClFN3O3/c1-19-7-6-10-28(20(19)2)37-32(40-21(3)38)29(30(36-37)26-8-4-5-9-27(26)34)22-13-17-25(18-14-22)35-31(39)23-11-15-24(33)16-12-23/h4-18H,1-3H3,(H,35,39)
InChIKeyTYZDYYFMRGGQAY-UHFFFAOYSA-N
MW554.02 g/mol
LogP7.79
Rot. Bonds6

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

[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate (PubChem CID 46013409) has the molecular formula C32H25ClFN3O3 and a molecular weight of 554.02 g/mol. Its IUPAC name is [4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate
PubChem CID46013409
Molecular FormulaC32H25ClFN3O3
Molecular Weight554.02 g/mol
Exact Mass553.16
IUPAC Name[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(-c2ccccc2F)nn1-c1cccc(C)c1C
InChIInChI=1S/C32H25ClFN3O3/c1-19-7-6-10-28(20(19)2)37-32(40-21(3)38)29(30(36-37)26-8-4-5-9-27(26)34)22-13-17-25(18-14-22)35-31(39)23-11-15-24(33)16-12-23/h4-18H,1-3H3,(H,35,39)
InChIKeyTYZDYYFMRGGQAY-UHFFFAOYSA-N
XLogP7.79
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.02
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013421
[3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 42838143
[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013727
[1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate
CID 46150647
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013907
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013302
[4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013863
[3-(2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-[4-[(4-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838169
[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013456
[3-(3-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013459
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013511
[1-(3-fluorophenyl)-4-[4-[(4-methoxybenzoyl)amino]phenyl]-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013881

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate (CID 46013409) is [4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(-c2ccccc2F)nn1-c1cccc(C)c1C.
What is the InChIKey of [4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate?
The InChIKey is TYZDYYFMRGGQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClFN3O3/c1-19-7-6-10-28(20(19)2)37-32(40-21(3)38)29(30(36-37)26-8-4-5-9-27(26)34)22-13-17-25(18-14-22)35-31(39)23-11-15-24(33)16-12-23/h4-18H,1-3H3,(H,35,39).
What are the key properties of [4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate?
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate has a molecular weight of 554.02 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).