tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

C27H36BN3O5 — CID 162492712

IUPACtert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(-c3cnn(C4CCCCO4)c3)ccc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C27H36BN3O5/c1-25(2,3)34-24(32)30-14-13-20-19(18-16-29-31(17-18)22-10-8-9-15-33-22)11-12-21(23(20)30)28-35-26(4,5)27(6,7)36-28/h11-14,16-17,22H,8-10,15H2,1-7H3
InChIKeyMGSHJKIUIZHGET-UHFFFAOYSA-N
MW493.41 g/mol
LogP5.29
Rot. Bonds3

About tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (PubChem CID 162492712) has the molecular formula C27H36BN3O5 and a molecular weight of 493.41 g/mol. Its IUPAC name is tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
PubChem CID162492712
Molecular FormulaC27H36BN3O5
Molecular Weight493.41 g/mol
Exact Mass493.27
IUPAC Nametert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(-c3cnn(C4CCCCO4)c3)ccc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C27H36BN3O5/c1-25(2,3)34-24(32)30-14-13-20-19(18-16-29-31(17-18)22-10-8-9-15-33-22)11-12-21(23(20)30)28-35-26(4,5)27(6,7)36-28/h11-14,16-17,22H,8-10,15H2,1-7H3
InChIKeyMGSHJKIUIZHGET-UHFFFAOYSA-N
XLogP5.29
TPSA76.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate
CID 164753790
tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810232
tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate
CID 165117272
tert-butyl 2,2,4,6,6-pentadeuterio-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 140629255
tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate
CID 170610037
tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793088
tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 175871535
tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 53487960
1,4-dibromo-2,5-dimethylbenzene;4-[2,5-dimethyl-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole;4-[2,5-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161321123
1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride
CID 89454227
3-[1-(oxan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide
CID 142796783
1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 124635723

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (CID 162492712) is tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(-c3cnn(C4CCCCO4)c3)ccc(B3OC(C)(C)C(C)(C)O3)c21.
What is the InChIKey of tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The InChIKey is MGSHJKIUIZHGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BN3O5/c1-25(2,3)34-24(32)30-14-13-20-19(18-16-29-31(17-18)22-10-8-9-15-33-22)11-12-21(23(20)30)28-35-26(4,5)27(6,7)36-28/h11-14,16-17,22H,8-10,15H2,1-7H3.
What are the key properties of tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate has a molecular weight of 493.41 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is sourced from PubChem (CID 162492712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).