2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C18H19F3N6O3 — CID 137049729

IUPAC2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C18H19F3N6O3/c1-11-12(15(29)25-7-3-5-17(30,6-9-25)18(19,20)21)10-22-27(11)16-23-14(28)13-4-2-8-26(13)24-16/h2,4,8,10,30H,3,5-7,9H2,1H3,(H,23,24,28)
InChIKeyZCPXNUGMHKPLGC-UHFFFAOYSA-N
MW424.38 g/mol
LogP1.44
Rot. Bonds2

About 2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049729) has the molecular formula C18H19F3N6O3 and a molecular weight of 424.38 g/mol. Its IUPAC name is 2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049729
Molecular FormulaC18H19F3N6O3
Molecular Weight424.38 g/mol
Exact Mass424.15
IUPAC Name2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C18H19F3N6O3/c1-11-12(15(29)25-7-3-5-17(30,6-9-25)18(19,20)21)10-22-27(11)16-23-14(28)13-4-2-8-26(13)24-16/h2,4,8,10,30H,3,5-7,9H2,1H3,(H,23,24,28)
InChIKeyZCPXNUGMHKPLGC-UHFFFAOYSA-N
XLogP1.44
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049729) is 2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ZCPXNUGMHKPLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O3/c1-11-12(15(29)25-7-3-5-17(30,6-9-25)18(19,20)21)10-22-27(11)16-23-14(28)13-4-2-8-26(13)24-16/h2,4,8,10,30H,3,5-7,9H2,1H3,(H,23,24,28).
What are the key properties of 2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 424.38 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).