[2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate

C20H12ClF6N3O3 — CID 23069943

IUPAC[2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C20H12ClF6N3O3/c1-10(31)33-15-6-5-11(21)7-14(15)18(32)28-12-3-2-4-13(8-12)30-17(20(25,26)27)9-16(29-30)19(22,23)24/h2-9H,1H3,(H,28,32)
InChIKeyHDJDVMFHEIQTPN-UHFFFAOYSA-N
MW491.78 g/mol
LogP5.74
Rot. Bonds4

About [2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate

[2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate (PubChem CID 23069943) has the molecular formula C20H12ClF6N3O3 and a molecular weight of 491.78 g/mol. Its IUPAC name is [2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate.

Molecular Properties

Compound Name[2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate
PubChem CID23069943
Molecular FormulaC20H12ClF6N3O3
Molecular Weight491.78 g/mol
Exact Mass491.05
IUPAC Name[2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C20H12ClF6N3O3/c1-10(31)33-15-6-5-11(21)7-14(15)18(32)28-12-3-2-4-13(8-12)30-17(20(25,26)27)9-16(29-30)19(22,23)24/h2-9H,1H3,(H,28,32)
InChIKeyHDJDVMFHEIQTPN-UHFFFAOYSA-N
XLogP5.74
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.78
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate?
The IUPAC name of [2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate (CID 23069943) is [2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate.
What is the SMILES notation for [2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate?
The canonical SMILES for [2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate is CC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)c1.
What is the InChIKey of [2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate?
The InChIKey is HDJDVMFHEIQTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF6N3O3/c1-10(31)33-15-6-5-11(21)7-14(15)18(32)28-12-3-2-4-13(8-12)30-17(20(25,26)27)9-16(29-30)19(22,23)24/h2-9H,1H3,(H,28,32).
What are the key properties of [2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate?
[2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate has a molecular weight of 491.78 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]-4-chlorophenyl] acetate is sourced from PubChem (CID 23069943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).