1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C20H17ClF3N3O — CID 2808023

IUPAC1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF3N3O/c1-2-4-18-17(12-25-27(18)16-9-7-14(21)8-10-16)19(28)26-15-6-3-5-13(11-15)20(22,23)24/h3,5-12H,2,4H2,1H3,(H,26,28)
InChIKeyMTMNMLSDHIUNRC-UHFFFAOYSA-N
MW407.82 g/mol
LogP5.75
Rot. Bonds5

About 1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 2808023) has the molecular formula C20H17ClF3N3O and a molecular weight of 407.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID2808023
Molecular FormulaC20H17ClF3N3O
Molecular Weight407.82 g/mol
Exact Mass407.10
IUPAC Name1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF3N3O/c1-2-4-18-17(12-25-27(18)16-9-7-14(21)8-10-16)19(28)26-15-6-3-5-13(11-15)20(22,23)24/h3,5-12H,2,4H2,1H3,(H,26,28)
InChIKeyMTMNMLSDHIUNRC-UHFFFAOYSA-N
XLogP5.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 2808023) is 1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is CCCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is MTMNMLSDHIUNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O/c1-2-4-18-17(12-25-27(18)16-9-7-14(21)8-10-16)19(28)26-15-6-3-5-13(11-15)20(22,23)24/h3,5-12H,2,4H2,1H3,(H,26,28).
What are the key properties of 1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 407.82 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 2808023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).