N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide

C13H10ClF6N3O — CID 16756398

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
SMILESCC1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(C(F)(F)F)=NN1
InChIInChI=1S/C13H10ClF6N3O/c1-11(5-9(22-23-11)13(18,19)20)10(24)21-6-2-3-8(14)7(4-6)12(15,16)17/h2-4,23H,5H2,1H3,(H,21,24)
InChIKeyXEXAEFSDTXTJCE-UHFFFAOYSA-N
MW373.68 g/mol
LogP3.97
Rot. Bonds2

About N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide (PubChem CID 16756398) has the molecular formula C13H10ClF6N3O and a molecular weight of 373.68 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
PubChem CID16756398
Molecular FormulaC13H10ClF6N3O
Molecular Weight373.68 g/mol
Exact Mass373.04
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
SMILESCC1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(C(F)(F)F)=NN1
InChIInChI=1S/C13H10ClF6N3O/c1-11(5-9(22-23-11)13(18,19)20)10(24)21-6-2-3-8(14)7(4-6)12(15,16)17/h2-4,23H,5H2,1H3,(H,21,24)
InChIKeyXEXAEFSDTXTJCE-UHFFFAOYSA-N
XLogP3.97
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.68
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide (CID 16756398) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide is CC1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(C(F)(F)F)=NN1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
The InChIKey is XEXAEFSDTXTJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF6N3O/c1-11(5-9(22-23-11)13(18,19)20)10(24)21-6-2-3-8(14)7(4-6)12(15,16)17/h2-4,23H,5H2,1H3,(H,21,24).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide has a molecular weight of 373.68 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 16756398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).