3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione

C17H25N5O2 — CID 51044295

IUPAC3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCCCn1cc(CNc2c(N3CCN(C)CC3)c(=O)c2=O)c(C)n1
InChIInChI=1S/C17H25N5O2/c1-4-5-22-11-13(12(2)19-22)10-18-14-15(17(24)16(14)23)21-8-6-20(3)7-9-21/h11,18H,4-10H2,1-3H3
InChIKeyBTVUPBCUOLWPAM-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.56
Rot. Bonds6

About 3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione

3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 51044295) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID51044295
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCCCn1cc(CNc2c(N3CCN(C)CC3)c(=O)c2=O)c(C)n1
InChIInChI=1S/C17H25N5O2/c1-4-5-22-11-13(12(2)19-22)10-18-14-15(17(24)16(14)23)21-8-6-20(3)7-9-21/h11,18H,4-10H2,1-3H3
InChIKeyBTVUPBCUOLWPAM-UHFFFAOYSA-N
XLogP0.56
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione (CID 51044295) is 3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione is CCCn1cc(CNc2c(N3CCN(C)CC3)c(=O)c2=O)c(C)n1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is BTVUPBCUOLWPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-4-5-22-11-13(12(2)19-22)10-18-14-15(17(24)16(14)23)21-8-6-20(3)7-9-21/h11,18H,4-10H2,1-3H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione?
3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 331.42 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 51044295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).