N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C13H15F3N6O2 — CID 91773959

IUPACN-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCn1c(CO)nnc1C1CC(NC(=O)c2cc(C(F)(F)F)[nH]n2)C1
InChIInChI=1S/C13H15F3N6O2/c1-22-10(5-23)20-21-11(22)6-2-7(3-6)17-12(24)8-4-9(19-18-8)13(14,15)16/h4,6-7,23H,2-3,5H2,1H3,(H,17,24)(H,18,19)
InChIKeyAERKAOJACHJMGZ-UHFFFAOYSA-N
MW344.30 g/mol
LogP0.73
Rot. Bonds4

About N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 91773959) has the molecular formula C13H15F3N6O2 and a molecular weight of 344.30 g/mol. Its IUPAC name is N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID91773959
Molecular FormulaC13H15F3N6O2
Molecular Weight344.30 g/mol
Exact Mass344.12
IUPAC NameN-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCn1c(CO)nnc1C1CC(NC(=O)c2cc(C(F)(F)F)[nH]n2)C1
InChIInChI=1S/C13H15F3N6O2/c1-22-10(5-23)20-21-11(22)6-2-7(3-6)17-12(24)8-4-9(19-18-8)13(14,15)16/h4,6-7,23H,2-3,5H2,1H3,(H,17,24)(H,18,19)
InChIKeyAERKAOJACHJMGZ-UHFFFAOYSA-N
XLogP0.73
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 91773959) is N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is Cn1c(CO)nnc1C1CC(NC(=O)c2cc(C(F)(F)F)[nH]n2)C1.
What is the InChIKey of N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is AERKAOJACHJMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O2/c1-22-10(5-23)20-21-11(22)6-2-7(3-6)17-12(24)8-4-9(19-18-8)13(14,15)16/h4,6-7,23H,2-3,5H2,1H3,(H,17,24)(H,18,19).
What are the key properties of N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 344.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 91773959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).