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

C21H19Cl2N7O2 — CID 137049391

IUPAC2-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H19Cl2N7O2/c1-13-15(12-24-30(13)21-25-19(31)18-3-2-6-29(18)26-21)20(32)28-9-7-27(8-10-28)14-4-5-16(22)17(23)11-14/h2-6,11-12H,7-10H2,1H3,(H,25,26,31)
InChIKeyNAGLDSNPGCFPHW-UHFFFAOYSA-N
MW472.34 g/mol
LogP2.79
Rot. Bonds3

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

2-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049391) has the molecular formula C21H19Cl2N7O2 and a molecular weight of 472.34 g/mol. Its IUPAC name is 2-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049391
Molecular FormulaC21H19Cl2N7O2
Molecular Weight472.34 g/mol
Exact Mass471.10
IUPAC Name2-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H19Cl2N7O2/c1-13-15(12-24-30(13)21-25-19(31)18-3-2-6-29(18)26-21)20(32)28-9-7-27(8-10-28)14-4-5-16(22)17(23)11-14/h2-6,11-12H,7-10H2,1H3,(H,25,26,31)
InChIKeyNAGLDSNPGCFPHW-UHFFFAOYSA-N
XLogP2.79
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049391) is 2-[4-[4-(3,4-dichlorophenyl)piperazine-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-(3,4-dichlorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is NAGLDSNPGCFPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N7O2/c1-13-15(12-24-30(13)21-25-19(31)18-3-2-6-29(18)26-21)20(32)28-9-7-27(8-10-28)14-4-5-16(22)17(23)11-14/h2-6,11-12H,7-10H2,1H3,(H,25,26,31).
What are the key properties of 2-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 472.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).