1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide

C21H33N7O — CID 55930523

IUPAC1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCCN2CCN(c3ncccn3)CC2)nn1C(C)(C)C
InChIInChI=1S/C21H33N7O/c1-16(2)18-15-17(25-28(18)21(3,4)5)19(29)22-9-10-26-11-13-27(14-12-26)20-23-7-6-8-24-20/h6-8,15-16H,9-14H2,1-5H3,(H,22,29)
InChIKeyOXHYBFYCXWUABQ-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.10
Rot. Bonds6

About 1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide

1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 55930523) has the molecular formula C21H33N7O and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide
PubChem CID55930523
Molecular FormulaC21H33N7O
Molecular Weight399.54 g/mol
Exact Mass399.27
IUPAC Name1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCCN2CCN(c3ncccn3)CC2)nn1C(C)(C)C
InChIInChI=1S/C21H33N7O/c1-16(2)18-15-17(25-28(18)21(3,4)5)19(29)22-9-10-26-11-13-27(14-12-26)20-23-7-6-8-24-20/h6-8,15-16H,9-14H2,1-5H3,(H,22,29)
InChIKeyOXHYBFYCXWUABQ-UHFFFAOYSA-N
XLogP2.10
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-tert-butyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide
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3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]imidazole-4-carboxamide
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1-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
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1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
CID 46486795
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CID 30889571
2-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propan-2-amine
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1-tert-butyl-5-propan-2-yl-N-(1-pyrazol-1-ylpropan-2-yl)pyrazole-3-carboxamide
CID 47055350
1-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 110000703
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide (CID 55930523) is 1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide is CC(C)c1cc(C(=O)NCCN2CCN(c3ncccn3)CC2)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide?
The InChIKey is OXHYBFYCXWUABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O/c1-16(2)18-15-17(25-28(18)21(3,4)5)19(29)22-9-10-26-11-13-27(14-12-26)20-23-7-6-8-24-20/h6-8,15-16H,9-14H2,1-5H3,(H,22,29).
What are the key properties of 1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide?
1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 55930523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).