tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate

C24H35N5O3 — CID 55866016

IUPACtert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate
SMILESCCc1c(C(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1ccccc1
InChIInChI=1S/C24H35N5O3/c1-5-21-20(18-26-29(21)19-10-7-6-8-11-19)22(30)25-12-9-13-27-14-16-28(17-15-27)23(31)32-24(2,3)4/h6-8,10-11,18H,5,9,12-17H2,1-4H3,(H,25,30)
InChIKeySGHSGIWOPRAGKJ-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.11
Rot. Bonds7

About tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate (PubChem CID 55866016) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate
PubChem CID55866016
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Nametert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate
SMILESCCc1c(C(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1ccccc1
InChIInChI=1S/C24H35N5O3/c1-5-21-20(18-26-29(21)19-10-7-6-8-11-19)22(30)25-12-9-13-27-14-16-28(17-15-27)23(31)32-24(2,3)4/h6-8,10-11,18H,5,9,12-17H2,1-4H3,(H,25,30)
InChIKeySGHSGIWOPRAGKJ-UHFFFAOYSA-N
XLogP3.11
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate
CID 60518063
5-ethyl-1-(4-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrazole-4-carboxamide
CID 134034900
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281471
tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55736921
tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280417
tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
CID 55866663
tert-butyl 4-[3-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]propyl]piperazine-1-carboxylate
CID 55867174
5-ethyl-1-(4-methylphenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]pyrazole-4-carboxamide
CID 30837416
5-ethyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-1-pyridin-2-ylpyrazole-4-carboxamide
CID 55660071
tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate
CID 60518444
tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280439
5-ethyl-N-(2-methylsulfonylethyl)-1-phenylpyrazole-4-carboxamide
CID 60545454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate (CID 55866016) is tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate is CCc1c(C(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1ccccc1.
What is the InChIKey of tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate?
The InChIKey is SGHSGIWOPRAGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-5-21-20(18-26-29(21)19-10-7-6-8-11-19)22(30)25-12-9-13-27-14-16-28(17-15-27)23(31)32-24(2,3)4/h6-8,10-11,18H,5,9,12-17H2,1-4H3,(H,25,30).
What are the key properties of tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate has a molecular weight of 441.58 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 55866016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).