N'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide

C23H36N8O2 — CID 167823850

IUPACN'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide
SMILESCCN(CC)CCn1cc(NC(=O)C(=O)NCCCN2CCN(c3ccncc3)CC2)cn1
InChIInChI=1S/C23H36N8O2/c1-3-28(4-2)14-17-31-19-20(18-26-31)27-23(33)22(32)25-8-5-11-29-12-15-30(16-13-29)21-6-9-24-10-7-21/h6-7,9-10,18-19H,3-5,8,11-17H2,1-2H3,(H,25,32)(H,27,33)
InChIKeyJVFHDYHZXHRYRS-UHFFFAOYSA-N
MW456.60 g/mol
LogP0.89
Rot. Bonds11

About N'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide

N'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide (PubChem CID 167823850) has the molecular formula C23H36N8O2 and a molecular weight of 456.60 g/mol. Its IUPAC name is N'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide.

Molecular Properties

Compound NameN'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide
PubChem CID167823850
Molecular FormulaC23H36N8O2
Molecular Weight456.60 g/mol
Exact Mass456.30
IUPAC NameN'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide
SMILESCCN(CC)CCn1cc(NC(=O)C(=O)NCCCN2CCN(c3ccncc3)CC2)cn1
InChIInChI=1S/C23H36N8O2/c1-3-28(4-2)14-17-31-19-20(18-26-31)27-23(33)22(32)25-8-5-11-29-12-15-30(16-13-29)21-6-9-24-10-7-21/h6-7,9-10,18-19H,3-5,8,11-17H2,1-2H3,(H,25,32)(H,27,33)
InChIKeyJVFHDYHZXHRYRS-UHFFFAOYSA-N
XLogP0.89
TPSA98.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]acetamide
CID 54867250
N'-(4-chlorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389768
N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]butanamide
CID 47927357
N'-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide
CID 167820457
N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389821
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N'-(4-methylphenyl)oxamide
CID 42390454
N-[3-(diethylamino)propyl]-N'-pyridin-3-yloxamide
CID 47333747
N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-2-(methylamino)propanamide
CID 62638227
1-amino-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]cyclopentane-1-carboxamide
CID 60945429
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-N'-(4-ethoxyphenyl)oxamide
CID 42389794
N'-(3,5-dimethylphenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390295
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390316

Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide?
The IUPAC name of N'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide (CID 167823850) is N'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide.
What is the SMILES notation for N'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide?
The canonical SMILES for N'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide is CCN(CC)CCn1cc(NC(=O)C(=O)NCCCN2CCN(c3ccncc3)CC2)cn1.
What is the InChIKey of N'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide?
The InChIKey is JVFHDYHZXHRYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N8O2/c1-3-28(4-2)14-17-31-19-20(18-26-31)27-23(33)22(32)25-8-5-11-29-12-15-30(16-13-29)21-6-9-24-10-7-21/h6-7,9-10,18-19H,3-5,8,11-17H2,1-2H3,(H,25,32)(H,27,33).
What are the key properties of N'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide?
N'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide has a molecular weight of 456.60 g/mol, XLogP of 0.89, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]oxamide is sourced from PubChem (CID 167823850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).