2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C22H21FN6O3 — CID 137049793

IUPAC2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(O)(Cc3ccc(F)cc3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H21FN6O3/c1-14-17(12-24-29(14)21-25-19(30)18-3-2-9-28(18)26-21)20(31)27-10-8-22(32,13-27)11-15-4-6-16(23)7-5-15/h2-7,9,12,32H,8,10-11,13H2,1H3,(H,25,26,30)
InChIKeyFSKXZSOPFHLISV-UHFFFAOYSA-N
MW436.45 g/mol
LogP1.48
Rot. Bonds4

About 2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049793) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049793
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(O)(Cc3ccc(F)cc3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H21FN6O3/c1-14-17(12-24-29(14)21-25-19(30)18-3-2-9-28(18)26-21)20(31)27-10-8-22(32,13-27)11-15-4-6-16(23)7-5-15/h2-7,9,12,32H,8,10-11,13H2,1H3,(H,25,26,30)
InChIKeyFSKXZSOPFHLISV-UHFFFAOYSA-N
XLogP1.48
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049793) is 2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-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-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC(O)(Cc3ccc(F)cc3)C2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is FSKXZSOPFHLISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-14-17(12-24-29(14)21-25-19(30)18-3-2-9-28(18)26-21)20(31)27-10-8-22(32,13-27)11-15-4-6-16(23)7-5-15/h2-7,9,12,32H,8,10-11,13H2,1H3,(H,25,26,30).
What are the key properties of 2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 436.45 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).