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

C27H21ClFN3O3 — CID 46013302

IUPAC[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(C2CC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C27H21ClFN3O3/c1-16(33)35-27-24(25(18-2-3-18)31-32(27)23-14-10-21(29)11-15-23)17-6-12-22(13-7-17)30-26(34)19-4-8-20(28)9-5-19/h4-15,18H,2-3H2,1H3,(H,30,34)
InChIKeyAPULLVUNRGOAPX-UHFFFAOYSA-N
MW489.93 g/mol
LogP6.39
Rot. Bonds6

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

[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate (PubChem CID 46013302) has the molecular formula C27H21ClFN3O3 and a molecular weight of 489.93 g/mol. Its IUPAC name is [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate
PubChem CID46013302
Molecular FormulaC27H21ClFN3O3
Molecular Weight489.93 g/mol
Exact Mass489.13
IUPAC Name[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(C2CC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C27H21ClFN3O3/c1-16(33)35-27-24(25(18-2-3-18)31-32(27)23-14-10-21(29)11-15-23)17-6-12-22(13-7-17)30-26(34)19-4-8-20(28)9-5-19/h4-15,18H,2-3H2,1H3,(H,30,34)
InChIKeyAPULLVUNRGOAPX-UHFFFAOYSA-N
XLogP6.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
CID 46013315
[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013727
[3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013284
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013907
[3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42838023
[4-[4-[(2-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013337
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate
CID 42838036
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013684
[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013728
[3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013339
[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 46013229
N-(4-chlorophenyl)-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide
CID 16652313

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate (CID 46013302) is [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(C2CC2)nn1-c1ccc(F)cc1.
What is the InChIKey of [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
The InChIKey is APULLVUNRGOAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O3/c1-16(33)35-27-24(25(18-2-3-18)31-32(27)23-14-10-21(29)11-15-23)17-6-12-22(13-7-17)30-26(34)19-4-8-20(28)9-5-19/h4-15,18H,2-3H2,1H3,(H,30,34).
What are the key properties of [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate has a molecular weight of 489.93 g/mol, XLogP of 6.39, 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]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).