N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C14H19F3N4O — CID 138035237

IUPACN-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NCC12CCCN1CCC2
InChIInChI=1S/C14H19F3N4O/c1-20-10(8-11(19-20)14(15,16)17)12(22)18-9-13-4-2-6-21(13)7-3-5-13/h8H,2-7,9H2,1H3,(H,18,22)
InChIKeyCZHDSVQPOJLWGJ-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.80
Rot. Bonds3

About N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 138035237) has the molecular formula C14H19F3N4O and a molecular weight of 316.33 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID138035237
Molecular FormulaC14H19F3N4O
Molecular Weight316.33 g/mol
Exact Mass316.15
IUPAC NameN-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NCC12CCCN1CCC2
InChIInChI=1S/C14H19F3N4O/c1-20-10(8-11(19-20)14(15,16)17)12(22)18-9-13-4-2-6-21(13)7-3-5-13/h8H,2-7,9H2,1H3,(H,18,22)
InChIKeyCZHDSVQPOJLWGJ-UHFFFAOYSA-N
XLogP1.80
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 138035237) is N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)NCC12CCCN1CCC2.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CZHDSVQPOJLWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O/c1-20-10(8-11(19-20)14(15,16)17)12(22)18-9-13-4-2-6-21(13)7-3-5-13/h8H,2-7,9H2,1H3,(H,18,22).
What are the key properties of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 316.33 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 138035237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).