butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate

C21H27N5O5 — CID 66855397

IUPACbutyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(=O)n(-c3ccccc3)[nH]2)CC1
InChIInChI=1S/C21H27N5O5/c1-2-3-13-31-21(30)25-11-9-24(10-12-25)19(28)15-22-20(29)17-14-18(27)26(23-17)16-7-5-4-6-8-16/h4-8,14,23H,2-3,9-13,15H2,1H3,(H,22,29)
InChIKeyYAWJEDYRRUCPAB-UHFFFAOYSA-N
MW429.48 g/mol
LogP0.98
Rot. Bonds7

About butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate

butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate (PubChem CID 66855397) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate
PubChem CID66855397
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Namebutyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(=O)n(-c3ccccc3)[nH]2)CC1
InChIInChI=1S/C21H27N5O5/c1-2-3-13-31-21(30)25-11-9-24(10-12-25)19(28)15-22-20(29)17-14-18(27)26(23-17)16-7-5-4-6-8-16/h4-8,14,23H,2-3,9-13,15H2,1H3,(H,22,29)
InChIKeyYAWJEDYRRUCPAB-UHFFFAOYSA-N
XLogP0.98
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate 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-ethyl-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 54252922
butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 87120265
butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 66855044
4-butoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 7923150
butyl 4-[2-[[5-[2-[(2R)-2-(cyclobutylcarbamoyl)cyclopentyl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 71494964
butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
butyl aziridine-1-carboxylate
CID 12641
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-butoxybenzamide
CID 46653980
ethyl 4-[2-[(2-chlorobenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 2622961
5-[4-(2-methylpropyl)piperazine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
CID 166390984
ethyl 4-[2-[(2-fluorobenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 2568966
butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 87120301

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate (CID 66855397) is butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(=O)n(-c3ccccc3)[nH]2)CC1.
What is the InChIKey of butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate?
The InChIKey is YAWJEDYRRUCPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-2-3-13-31-21(30)25-11-9-24(10-12-25)19(28)15-22-20(29)17-14-18(27)26(23-17)16-7-5-4-6-8-16/h4-8,14,23H,2-3,9-13,15H2,1H3,(H,22,29).
What are the key properties of butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate?
butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 66855397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).