N-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide

C16H13Cl2F3N4O3 — CID 171813266

IUPACN-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(OCC(F)(F)F)nn1C1CC1
InChIInChI=1S/C16H13Cl2F3N4O3/c17-7-3-9(14(22)26)13(10(18)4-7)23-15(27)11-5-12(28-6-16(19,20)21)24-25(11)8-1-2-8/h3-5,8H,1-2,6H2,(H2,22,26)(H,23,27)
InChIKeySXMITSWAXQBGRE-UHFFFAOYSA-N
MW437.21 g/mol
LogP3.82
Rot. Bonds6

About N-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide

N-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (PubChem CID 171813266) has the molecular formula C16H13Cl2F3N4O3 and a molecular weight of 437.21 g/mol. Its IUPAC name is N-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
PubChem CID171813266
Molecular FormulaC16H13Cl2F3N4O3
Molecular Weight437.21 g/mol
Exact Mass436.03
IUPAC NameN-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(OCC(F)(F)F)nn1C1CC1
InChIInChI=1S/C16H13Cl2F3N4O3/c17-7-3-9(14(22)26)13(10(18)4-7)23-15(27)11-5-12(28-6-16(19,20)21)24-25(11)8-1-2-8/h3-5,8H,1-2,6H2,(H2,22,26)(H,23,27)
InChIKeySXMITSWAXQBGRE-UHFFFAOYSA-N
XLogP3.82
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.21
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The IUPAC name of N-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (CID 171813266) is N-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The canonical SMILES for N-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is NC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(OCC(F)(F)F)nn1C1CC1.
What is the InChIKey of N-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The InChIKey is SXMITSWAXQBGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N4O3/c17-7-3-9(14(22)26)13(10(18)4-7)23-15(27)11-5-12(28-6-16(19,20)21)24-25(11)8-1-2-8/h3-5,8H,1-2,6H2,(H2,22,26)(H,23,27).
What are the key properties of N-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
N-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide has a molecular weight of 437.21 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is sourced from PubChem (CID 171813266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).