methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate

C20H32BN3O6 — CID 170810572

IUPACmethyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)cnn1C
InChIInChI=1S/C20H32BN3O6/c1-18(2,3)28-17(26)22-12-14(21-29-19(4,5)20(6,7)30-21)10-13-11-23-24(8)15(13)16(25)27-9/h10-11H,12H2,1-9H3,(H,22,26)
InChIKeyLGWVSGSQHCXGCN-UHFFFAOYSA-N
MW421.30 g/mol
LogP2.75
Rot. Bonds5

About methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate

methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate (PubChem CID 170810572) has the molecular formula C20H32BN3O6 and a molecular weight of 421.30 g/mol. Its IUPAC name is methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate
PubChem CID170810572
Molecular FormulaC20H32BN3O6
Molecular Weight421.30 g/mol
Exact Mass421.24
IUPAC Namemethyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)cnn1C
InChIInChI=1S/C20H32BN3O6/c1-18(2,3)28-17(26)22-12-14(21-29-19(4,5)20(6,7)30-21)10-13-11-23-24(8)15(13)16(25)27-9/h10-11H,12H2,1-9H3,(H,22,26)
InChIKeyLGWVSGSQHCXGCN-UHFFFAOYSA-N
XLogP2.75
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170808990
tert-butyl N-[3-(2,6-dimethyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809321
tert-butyl N-[3-(5-hydroxypyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809051
tert-butyl N-[3-(4-formyl-2,5-dimethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810357
tert-butyl N-[3-(2-fluoro-3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810528
tert-butyl N-[3-(4-amino-6-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809224
tert-butyl N-[3-(3-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809071
tert-butyl N-[3-(2-fluoropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809029
tert-butyl N-[3-(2-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810481
tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809680
methyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
CID 170810194
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid
CID 170809569

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate (CID 170810572) is methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate is COC(=O)c1c(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)cnn1C.
What is the InChIKey of methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate?
The InChIKey is LGWVSGSQHCXGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BN3O6/c1-18(2,3)28-17(26)22-12-14(21-29-19(4,5)20(6,7)30-21)10-13-11-23-24(8)15(13)16(25)27-9/h10-11H,12H2,1-9H3,(H,22,26).
What are the key properties of methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate?
methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate has a molecular weight of 421.30 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazole-5-carboxylate is sourced from PubChem (CID 170810572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).