1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione

C22H25N5O2 — CID 31421196

IUPAC1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H25N5O2/c28-21(26-16-14-25(15-17-26)19-8-11-23-12-9-19)6-7-22(29)27-13-10-20(24-27)18-4-2-1-3-5-18/h1-5,8-9,11-12H,6-7,10,13-17H2
InChIKeyIBVICXZSTYJUNU-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.15
Rot. Bonds5

About 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione

1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 31421196) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione
PubChem CID31421196
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H25N5O2/c28-21(26-16-14-25(15-17-26)19-8-11-23-12-9-19)6-7-22(29)27-13-10-20(24-27)18-4-2-1-3-5-18/h1-5,8-9,11-12H,6-7,10,13-17H2
InChIKeyIBVICXZSTYJUNU-UHFFFAOYSA-N
XLogP2.15
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-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

3-amino-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 22945719
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]butanamide
CID 55931424
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
CID 27810008
1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55717934
5-oxo-5-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid
CID 134069474
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55547857
N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 51161883
1-(4-phenylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)propan-1-one
CID 110330015
N-(3-imidazol-1-ylpropyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 51162149
N-(4-anilinophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18292961
N-cyclopentyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18106168
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione (CID 31421196) is 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is IBVICXZSTYJUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c28-21(26-16-14-25(15-17-26)19-8-11-23-12-9-19)6-7-22(29)27-13-10-20(24-27)18-4-2-1-3-5-18/h1-5,8-9,11-12H,6-7,10,13-17H2.
What are the key properties of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione?
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 391.48 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 31421196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).