N-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide

C15H22F2N6O — CID 126808494

IUPACN-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide
SMILESCCC(CC)n1ncc(C(=O)NCC(F)(F)c2n[nH]c(C)n2)c1C
InChIInChI=1S/C15H22F2N6O/c1-5-11(6-2)23-9(3)12(7-19-23)13(24)18-8-15(16,17)14-20-10(4)21-22-14/h7,11H,5-6,8H2,1-4H3,(H,18,24)(H,20,21,22)
InChIKeyKMAPXCMEOPGXSS-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.50
Rot. Bonds7

About N-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide

N-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide (PubChem CID 126808494) has the molecular formula C15H22F2N6O and a molecular weight of 340.38 g/mol. Its IUPAC name is N-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide
PubChem CID126808494
Molecular FormulaC15H22F2N6O
Molecular Weight340.38 g/mol
Exact Mass340.18
IUPAC NameN-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide
SMILESCCC(CC)n1ncc(C(=O)NCC(F)(F)c2n[nH]c(C)n2)c1C
InChIInChI=1S/C15H22F2N6O/c1-5-11(6-2)23-9(3)12(7-19-23)13(24)18-8-15(16,17)14-20-10(4)21-22-14/h7,11H,5-6,8H2,1-4H3,(H,18,24)(H,20,21,22)
InChIKeyKMAPXCMEOPGXSS-UHFFFAOYSA-N
XLogP2.50
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide?
The IUPAC name of N-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide (CID 126808494) is N-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide is CCC(CC)n1ncc(C(=O)NCC(F)(F)c2n[nH]c(C)n2)c1C.
What is the InChIKey of N-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide?
The InChIKey is KMAPXCMEOPGXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N6O/c1-5-11(6-2)23-9(3)12(7-19-23)13(24)18-8-15(16,17)14-20-10(4)21-22-14/h7,11H,5-6,8H2,1-4H3,(H,18,24)(H,20,21,22).
What are the key properties of N-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide?
N-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide has a molecular weight of 340.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide is sourced from PubChem (CID 126808494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).