[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate

C23H22ClF3N4O4 — CID 87446605

IUPAC[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate
SMILESCCc1cc(CC)c([N+](=O)[O-])c(CC)c1NC(=O)Oc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C23H22ClF3N4O4/c1-4-13-11-14(5-2)20(31(33)34)17(6-3)19(13)29-22(32)35-18-12-28-30(21(18)23(25,26)27)16-9-7-15(24)8-10-16/h7-12H,4-6H2,1-3H3,(H,29,32)
InChIKeyZAPQLSWBKNMMPH-UHFFFAOYSA-N
MW510.90 g/mol
LogP6.75
Rot. Bonds7

About [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate

[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate (PubChem CID 87446605) has the molecular formula C23H22ClF3N4O4 and a molecular weight of 510.90 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate
PubChem CID87446605
Molecular FormulaC23H22ClF3N4O4
Molecular Weight510.90 g/mol
Exact Mass510.13
IUPAC Name[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate
SMILESCCc1cc(CC)c([N+](=O)[O-])c(CC)c1NC(=O)Oc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C23H22ClF3N4O4/c1-4-13-11-14(5-2)20(31(33)34)17(6-3)19(13)29-22(32)35-18-12-28-30(21(18)23(25,26)27)16-9-7-15(24)8-10-16/h7-12H,4-6H2,1-3H3,(H,29,32)
InChIKeyZAPQLSWBKNMMPH-UHFFFAOYSA-N
XLogP6.75
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.90
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate?
The IUPAC name of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate (CID 87446605) is [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate.
What is the SMILES notation for [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate?
The canonical SMILES for [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate is CCc1cc(CC)c([N+](=O)[O-])c(CC)c1NC(=O)Oc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate?
The InChIKey is ZAPQLSWBKNMMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O4/c1-4-13-11-14(5-2)20(31(33)34)17(6-3)19(13)29-22(32)35-18-12-28-30(21(18)23(25,26)27)16-9-7-15(24)8-10-16/h7-12H,4-6H2,1-3H3,(H,29,32).
What are the key properties of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate?
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate has a molecular weight of 510.90 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate is sourced from PubChem (CID 87446605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).