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

Related Compounds

N-{1-[2-(cyclopropylamino)-2-oxoethyl]-4-piperidinyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
CID 72881294
N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methylacetamide
CID 50968875
2-({[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol
CID 46987402
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(4-oxopyridin-1(4H)-yl)acetamide
CID 122571078
1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-(1-pyrrolidinylcarbonyl)piperazine
CID 56909569
(7R,9aR)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461667
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-6-methyl-4-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 126467023
(E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide
CID 70267398
N-(1,1-dimethylpiperidin-1-ium-3-yl)-2-(3,4-dimethylpyrazol-1-yl)acetamide
CID 166473847
4-[(4-Methyl-1-propan-2-ylpyrazol-3-yl)methyl]piperazin-2-one
CID 169696921
3-[(1-Methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione
CID 175694110
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide
CID 19288545

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).