tert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole

C44H45BrN6O4 — CID 157403382

IUPACtert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole
SMILESC.C#Cc1ccccc1.C(#Cc1cn[nH]c1)c1ccccc1.CC(C)(C)OC(=O)n1cc(Br)cn1.CC(C)(C)OC(=O)n1cc(C#Cc2ccccc2)cn1
InChIInChI=1S/C16H16N2O2.C11H8N2.C8H11BrN2O2.C8H6.CH4/c1-16(2,3)20-15(19)18-12-14(11-17-18)10-9-13-7-5-4-6-8-13;1-2-4-10(5-3-1)6-7-11-8-12-13-9-11;1-8(2,3)13-7(12)11-5-6(9)4-10-11;1-2-8-6-4-3-5-7-8;/h4-8,11-12H,1-3H3;1-5,8-9H,(H,12,13);4-5H,1-3H3;1,3-7H;1H4
InChIKeyBNKYOCSLFQWCBA-UHFFFAOYSA-N
MW801.79 g/mol
LogP9.61
Rot. Bonds

About tert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole

tert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole (PubChem CID 157403382) has the molecular formula C44H45BrN6O4 and a molecular weight of 801.79 g/mol. Its IUPAC name is tert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole.

Molecular Properties

Compound Nametert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole
PubChem CID157403382
Molecular FormulaC44H45BrN6O4
Molecular Weight801.79 g/mol
Exact Mass800.27
IUPAC Nametert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole
SMILESC.C#Cc1ccccc1.C(#Cc1cn[nH]c1)c1ccccc1.CC(C)(C)OC(=O)n1cc(Br)cn1.CC(C)(C)OC(=O)n1cc(C#Cc2ccccc2)cn1
InChIInChI=1S/C16H16N2O2.C11H8N2.C8H11BrN2O2.C8H6.CH4/c1-16(2,3)20-15(19)18-12-14(11-17-18)10-9-13-7-5-4-6-8-13;1-2-4-10(5-3-1)6-7-11-8-12-13-9-11;1-8(2,3)13-7(12)11-5-6(9)4-10-11;1-2-8-6-4-3-5-7-8;/h4-8,11-12H,1-3H3;1-5,8-9H,(H,12,13);4-5H,1-3H3;1,3-7H;1H4
InChIKeyBNKYOCSLFQWCBA-UHFFFAOYSA-N
XLogP9.61
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.79
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenyl)-1H-pyrazole;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole-1-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
CID 158356585
tert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;4-(2-phenylethynyl)-1H-pyrazole
CID 165007690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole?
The IUPAC name of tert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole (CID 157403382) is tert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole.
What is the SMILES notation for tert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole?
The canonical SMILES for tert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole is C.C#Cc1ccccc1.C(#Cc1cn[nH]c1)c1ccccc1.CC(C)(C)OC(=O)n1cc(Br)cn1.CC(C)(C)OC(=O)n1cc(C#Cc2ccccc2)cn1.
What is the InChIKey of tert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole?
The InChIKey is BNKYOCSLFQWCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2.C11H8N2.C8H11BrN2O2.C8H6.CH4/c1-16(2,3)20-15(19)18-12-14(11-17-18)10-9-13-7-5-4-6-8-13;1-2-4-10(5-3-1)6-7-11-8-12-13-9-11;1-8(2,3)13-7(12)11-5-6(9)4-10-11;1-2-8-6-4-3-5-7-8;/h4-8,11-12H,1-3H3;1-5,8-9H,(H,12,13);4-5H,1-3H3;1,3-7H;1H4.
What are the key properties of tert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole?
tert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole has a molecular weight of 801.79 g/mol, XLogP of 9.61, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromopyrazole-1-carboxylate;tert-butyl 4-(2-phenylethynyl)pyrazole-1-carboxylate;ethynylbenzene;methane;4-(2-phenylethynyl)-1H-pyrazole is sourced from PubChem (CID 157403382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).