2-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C24H24N6O3 — CID 137049811

IUPAC2-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)C1(c2ccccc2)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIInChI=1S/C24H24N6O3/c1-16-19(15-25-30(16)23-26-21(32)20-9-6-12-29(20)27-23)22(33)28-13-10-24(11-14-28,17(2)31)18-7-4-3-5-8-18/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,26,27,32)
InChIKeyYFVWUMLQNXAMDF-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.28
Rot. Bonds4

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

2-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049811) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049811
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name2-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)C1(c2ccccc2)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIInChI=1S/C24H24N6O3/c1-16-19(15-25-30(16)23-26-21(32)20-9-6-12-29(20)27-23)22(33)28-13-10-24(11-14-28,17(2)31)18-7-4-3-5-8-18/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,26,27,32)
InChIKeyYFVWUMLQNXAMDF-UHFFFAOYSA-N
XLogP2.28
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049811) is 2-[4-(4-acetyl-4-phenylpiperidine-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-acetyl-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CC(=O)C1(c2ccccc2)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1.
What is the InChIKey of 2-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YFVWUMLQNXAMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-16-19(15-25-30(16)23-26-21(32)20-9-6-12-29(20)27-23)22(33)28-13-10-24(11-14-28,17(2)31)18-7-4-3-5-8-18/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,26,27,32).
What are the key properties of 2-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 444.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).