tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate

C20H29N5O3S — CID 55867182

IUPACtert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2cc(-c3cccs3)[nH]n2)CC1
InChIInChI=1S/C20H29N5O3S/c1-20(2,3)28-19(27)25-11-9-24(10-12-25)8-5-7-21-18(26)16-14-15(22-23-16)17-6-4-13-29-17/h4,6,13-14H,5,7-12H2,1-3H3,(H,21,26)(H,22,23)
InChIKeyCYFCGGHEVZSERM-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.81
Rot. Bonds6

About tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate (PubChem CID 55867182) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate
PubChem CID55867182
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Nametert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2cc(-c3cccs3)[nH]n2)CC1
InChIInChI=1S/C20H29N5O3S/c1-20(2,3)28-19(27)25-11-9-24(10-12-25)8-5-7-21-18(26)16-14-15(22-23-16)17-6-4-13-29-17/h4,6,13-14H,5,7-12H2,1-3H3,(H,21,26)(H,22,23)
InChIKeyCYFCGGHEVZSERM-UHFFFAOYSA-N
XLogP2.81
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate (CID 55867182) is tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2cc(-c3cccs3)[nH]n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate?
The InChIKey is CYFCGGHEVZSERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-20(2,3)28-19(27)25-11-9-24(10-12-25)8-5-7-21-18(26)16-14-15(22-23-16)17-6-4-13-29-17/h4,6,13-14H,5,7-12H2,1-3H3,(H,21,26)(H,22,23).
What are the key properties of tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 55867182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).