2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

C21H29BN2O4 — CID 162533057

IUPAC2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESCOc1ccc(COCc2nn3c(c2B2OC(C)(C)C(C)(C)O2)CCC3)cc1
InChIInChI=1S/C21H29BN2O4/c1-20(2)21(3,4)28-22(27-20)19-17(23-24-12-6-7-18(19)24)14-26-13-15-8-10-16(25-5)11-9-15/h8-11H,6-7,12-14H2,1-5H3
InChIKeyJGYBPMOKVZPCNP-UHFFFAOYSA-N
MW384.29 g/mol
LogP2.85
Rot. Bonds6

About 2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 162533057) has the molecular formula C21H29BN2O4 and a molecular weight of 384.29 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
PubChem CID162533057
Molecular FormulaC21H29BN2O4
Molecular Weight384.29 g/mol
Exact Mass384.22
IUPAC Name2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESCOc1ccc(COCc2nn3c(c2B2OC(C)(C)C(C)(C)O2)CCC3)cc1
InChIInChI=1S/C21H29BN2O4/c1-20(2)21(3,4)28-22(27-20)19-17(23-24-12-6-7-18(19)24)14-26-13-15-8-10-16(25-5)11-9-15/h8-11H,6-7,12-14H2,1-5H3
InChIKeyJGYBPMOKVZPCNP-UHFFFAOYSA-N
XLogP2.85
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine
CID 176837582
2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine
CID 155776024
7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 156870862
2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine
CID 67283188
N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 53217154
5-bromo-2-[(4-methoxyphenyl)methoxymethyl]-3-pyrrolidin-1-ylpyridine
CID 178070910
1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate
CID 118990940
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide
CID 58696166
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 42614613
1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine
CID 113249561
1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
CID 66521574

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The IUPAC name of 2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 162533057) is 2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.
What is the SMILES notation for 2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The canonical SMILES for 2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is COc1ccc(COCc2nn3c(c2B2OC(C)(C)C(C)(C)O2)CCC3)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The InChIKey is JGYBPMOKVZPCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN2O4/c1-20(2)21(3,4)28-22(27-20)19-17(23-24-12-6-7-18(19)24)14-26-13-15-8-10-16(25-5)11-9-15/h8-11H,6-7,12-14H2,1-5H3.
What are the key properties of 2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 384.29 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 162533057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).