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

C23H20ClN9O3 — CID 137049675

IUPAC2-[4-[4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3nnc(-c4cccc(Cl)c4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C23H20ClN9O3/c1-14-17(13-25-33(14)22-26-19(34)18-6-3-7-32(18)29-22)21(35)30-8-10-31(11-9-30)23-28-27-20(36-23)15-4-2-5-16(24)12-15/h2-7,12-13H,8-11H2,1H3,(H,26,29,34)
InChIKeyWRRBWWWTIQJYIS-UHFFFAOYSA-N
MW505.93 g/mol
LogP2.18
Rot. Bonds4

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

2-[4-[4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049675) has the molecular formula C23H20ClN9O3 and a molecular weight of 505.93 g/mol. Its IUPAC name is 2-[4-[4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049675
Molecular FormulaC23H20ClN9O3
Molecular Weight505.93 g/mol
Exact Mass505.14
IUPAC Name2-[4-[4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3nnc(-c4cccc(Cl)c4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C23H20ClN9O3/c1-14-17(13-25-33(14)22-26-19(34)18-6-3-7-32(18)29-22)21(35)30-8-10-31(11-9-30)23-28-27-20(36-23)15-4-2-5-16(24)12-15/h2-7,12-13H,8-11H2,1H3,(H,26,29,34)
InChIKeyWRRBWWWTIQJYIS-UHFFFAOYSA-N
XLogP2.18
TPSA130.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]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-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049675) is 2-[4-[4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]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-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]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-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(c3nnc(-c4cccc(Cl)c4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is WRRBWWWTIQJYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN9O3/c1-14-17(13-25-33(14)22-26-19(34)18-6-3-7-32(18)29-22)21(35)30-8-10-31(11-9-30)23-28-27-20(36-23)15-4-2-5-16(24)12-15/h2-7,12-13H,8-11H2,1H3,(H,26,29,34).
What are the key properties of 2-[4-[4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 505.93 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).