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

C15H19F3N6O3 — CID 91773714

IUPACN-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2cc(C(F)(F)F)[nH]n2)C1
InChIInChI=1S/C15H19F3N6O3/c1-27-3-2-24-12(7-25)22-23-13(24)8-4-9(5-8)19-14(26)10-6-11(21-20-10)15(16,17)18/h6,8-9,25H,2-5,7H2,1H3,(H,19,26)(H,20,21)
InChIKeyQTEQJERAHXNBLA-UHFFFAOYSA-N
MW388.35 g/mol
LogP0.83
Rot. Bonds7

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

N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 91773714) has the molecular formula C15H19F3N6O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID91773714
Molecular FormulaC15H19F3N6O3
Molecular Weight388.35 g/mol
Exact Mass388.15
IUPAC NameN-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2cc(C(F)(F)F)[nH]n2)C1
InChIInChI=1S/C15H19F3N6O3/c1-27-3-2-24-12(7-25)22-23-13(24)8-4-9(5-8)19-14(26)10-6-11(21-20-10)15(16,17)18/h6,8-9,25H,2-5,7H2,1H3,(H,19,26)(H,20,21)
InChIKeyQTEQJERAHXNBLA-UHFFFAOYSA-N
XLogP0.83
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 91773714) is N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is COCCn1c(CO)nnc1C1CC(NC(=O)c2cc(C(F)(F)F)[nH]n2)C1.
What is the InChIKey of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is QTEQJERAHXNBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O3/c1-27-3-2-24-12(7-25)22-23-13(24)8-4-9(5-8)19-14(26)10-6-11(21-20-10)15(16,17)18/h6,8-9,25H,2-5,7H2,1H3,(H,19,26)(H,20,21).
What are the key properties of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 388.35 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 91773714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).