1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C18H17F3N6O2 — CID 163196418

IUPAC1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCCC(=O)Nc1cnn(Cn2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H17F3N6O2/c1-2-16(28)23-14-9-22-27(10-14)11-26-8-7-15(25-26)17(29)24-13-5-3-12(4-6-13)18(19,20)21/h3-10H,2,11H2,1H3,(H,23,28)(H,24,29)
InChIKeyRCWCTOLAXBIRBI-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.20
Rot. Bonds6

About 1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 163196418) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID163196418
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCCC(=O)Nc1cnn(Cn2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H17F3N6O2/c1-2-16(28)23-14-9-22-27(10-14)11-26-8-7-15(25-26)17(29)24-13-5-3-12(4-6-13)18(19,20)21/h3-10H,2,11H2,1H3,(H,23,28)(H,24,29)
InChIKeyRCWCTOLAXBIRBI-UHFFFAOYSA-N
XLogP3.20
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 163196418) is 1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is CCC(=O)Nc1cnn(Cn2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of 1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is RCWCTOLAXBIRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-2-16(28)23-14-9-22-27(10-14)11-26-8-7-15(25-26)17(29)24-13-5-3-12(4-6-13)18(19,20)21/h3-10H,2,11H2,1H3,(H,23,28)(H,24,29).
What are the key properties of 1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 406.37 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(propanoylamino)pyrazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 163196418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).