2-[4-[3-[(3,4-difluorophenyl)methoxy]azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H18F2N6O3 — CID 137049503

IUPAC2-[4-[3-[(3,4-difluorophenyl)methoxy]azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CC(OCc3ccc(F)c(F)c3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H18F2N6O3/c1-12-15(8-24-29(12)21-25-19(30)18-3-2-6-28(18)26-21)20(31)27-9-14(10-27)32-11-13-4-5-16(22)17(23)7-13/h2-8,14H,9-11H2,1H3,(H,25,26,30)
InChIKeyKHASVTFCJKOPJL-UHFFFAOYSA-N
MW440.41 g/mol
LogP1.84
Rot. Bonds5

About 2-[4-[3-[(3,4-difluorophenyl)methoxy]azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[3-[(3,4-difluorophenyl)methoxy]azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049503) has the molecular formula C21H18F2N6O3 and a molecular weight of 440.41 g/mol. Its IUPAC name is 2-[4-[3-[(3,4-difluorophenyl)methoxy]azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[3-[(3,4-difluorophenyl)methoxy]azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049503
Molecular FormulaC21H18F2N6O3
Molecular Weight440.41 g/mol
Exact Mass440.14
IUPAC Name2-[4-[3-[(3,4-difluorophenyl)methoxy]azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CC(OCc3ccc(F)c(F)c3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H18F2N6O3/c1-12-15(8-24-29(12)21-25-19(30)18-3-2-6-28(18)26-21)20(31)27-9-14(10-27)32-11-13-4-5-16(22)17(23)7-13/h2-8,14H,9-11H2,1H3,(H,25,26,30)
InChIKeyKHASVTFCJKOPJL-UHFFFAOYSA-N
XLogP1.84
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-methyl-4-[4-(2,2,2-trifluoroethoxy)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049079
2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049307
2-[4-[3-(6-fluoro-2-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049664
2-[4-[3-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049682
2-[5-methyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049812
2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049056
2-[4-[4-[(4-fluorophenyl)methoxy]piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049434
2-[5-methyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049481
N-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide
CID 137049509
2-[4-[3-(5-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049516
2-[4-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octane-6-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049534
2-[4-[4-[5-(3-fluorophenyl)-1,3-oxazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049592

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3,4-difluorophenyl)methoxy]azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[3-[(3,4-difluorophenyl)methoxy]azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049503) is 2-[4-[3-[(3,4-difluorophenyl)methoxy]azetidine-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-[3-[(3,4-difluorophenyl)methoxy]azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[3-[(3,4-difluorophenyl)methoxy]azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CC(OCc3ccc(F)c(F)c3)C2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[3-[(3,4-difluorophenyl)methoxy]azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is KHASVTFCJKOPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O3/c1-12-15(8-24-29(12)21-25-19(30)18-3-2-6-28(18)26-21)20(31)27-9-14(10-27)32-11-13-4-5-16(22)17(23)7-13/h2-8,14H,9-11H2,1H3,(H,25,26,30).
What are the key properties of 2-[4-[3-[(3,4-difluorophenyl)methoxy]azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[3-[(3,4-difluorophenyl)methoxy]azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 440.41 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3,4-difluorophenyl)methoxy]azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).