3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide

C16H29N5O — CID 119393784

IUPAC3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCCCN1CCNCC1
InChIInChI=1S/C16H29N5O/c1-16(2,3)14-12-13(20(4)19-14)15(22)18-6-5-9-21-10-7-17-8-11-21/h12,17H,5-11H2,1-4H3,(H,18,22)
InChIKeyIKRJIWUSMPFABZ-UHFFFAOYSA-N
MW307.44 g/mol
LogP0.74
Rot. Bonds5

About 3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide

3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide (PubChem CID 119393784) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide
PubChem CID119393784
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCCCN1CCNCC1
InChIInChI=1S/C16H29N5O/c1-16(2,3)14-12-13(20(4)19-14)15(22)18-6-5-9-21-10-7-17-8-11-21/h12,17H,5-11H2,1-4H3,(H,18,22)
InChIKeyIKRJIWUSMPFABZ-UHFFFAOYSA-N
XLogP0.74
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide
CID 78897064
5-tert-butyl-N-(3-piperazin-1-ylpropyl)-1H-pyrazole-3-carboxamide
CID 119393895
2,5-dimethyl-N-(2-piperazin-1-ylethyl)pyrazole-3-carboxamide
CID 66127121
N-(2-aminoethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119384846
2,5-dimethyl-N-(2-piperazin-1-ylethyl)pyrazole-3-carboxamide;hydrochloride
CID 119447776
4-acetyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrrole-2-carboxamide
CID 119391773
(3-tert-butyl-1-methylpyrazol-5-yl)-(1,4-diazepan-1-yl)methanone
CID 119417802
3-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-5-carboxamide;hydrochloride
CID 119394236
3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
CID 87012608
N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 119394475
3-tert-butyl-N,1-dimethylpyrazole-5-carboxamide
CID 70247409
2-ethyl-5-methyl-N-(2-piperazin-1-ylethyl)pyrazole-3-carboxamide
CID 66128465

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide (CID 119393784) is 3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)NCCCN1CCNCC1.
What is the InChIKey of 3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide?
The InChIKey is IKRJIWUSMPFABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-16(2,3)14-12-13(20(4)19-14)15(22)18-6-5-9-21-10-7-17-8-11-21/h12,17H,5-11H2,1-4H3,(H,18,22).
What are the key properties of 3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide?
3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide has a molecular weight of 307.44 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 119393784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).