2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate

C16H24N4O2 — CID 86862433

IUPAC2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate
SMILESCC(C)c1cc(C(=O)OCCn2cccn2)nn1C(C)(C)C
InChIInChI=1S/C16H24N4O2/c1-12(2)14-11-13(18-20(14)16(3,4)5)15(21)22-10-9-19-8-6-7-17-19/h6-8,11-12H,9-10H2,1-5H3
InChIKeyASBACNBYVZGLGU-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.82
Rot. Bonds5

About 2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate

2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate (PubChem CID 86862433) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Name2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate
PubChem CID86862433
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate
SMILESCC(C)c1cc(C(=O)OCCn2cccn2)nn1C(C)(C)C
InChIInChI=1S/C16H24N4O2/c1-12(2)14-11-13(18-20(14)16(3,4)5)15(21)22-10-9-19-8-6-7-17-19/h6-8,11-12H,9-10H2,1-5H3
InChIKeyASBACNBYVZGLGU-UHFFFAOYSA-N
XLogP2.82
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butyl-5-propan-2-yl-N-(1-pyrazol-1-ylpropan-2-yl)pyrazole-3-carboxamide
CID 47055350
3-pyrazol-1-ylpropyl 4-tert-butylbenzoate
CID 86900951
2-pyrazol-1-ylethyl 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 47069511
1-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 110000703
2-pyrazol-1-ylethyl 5-amino-2-methylpyridine-3-carboxylate
CID 54961483
2-pyrazol-1-ylethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 51091336
2-pyrazol-1-ylethyl 3-amino-4-ethoxybenzoate
CID 61494765
2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate
CID 47487654
methyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate
CID 97029569
1-tert-butyl-5-propan-2-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide
CID 55930523
1-tert-butyl-5-propan-2-yl-N-(2-pyridin-3-ylethyl)pyrazole-3-carboxamide
CID 87012220
1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
CID 46486795

Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate?
The IUPAC name of 2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate (CID 86862433) is 2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for 2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate?
The canonical SMILES for 2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate is CC(C)c1cc(C(=O)OCCn2cccn2)nn1C(C)(C)C.
What is the InChIKey of 2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate?
The InChIKey is ASBACNBYVZGLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-12(2)14-11-13(18-20(14)16(3,4)5)15(21)22-10-9-19-8-6-7-17-19/h6-8,11-12H,9-10H2,1-5H3.
What are the key properties of 2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate?
2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 86862433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).