bis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C34H43BBrCl2N6O6P3 — CID 160579643

IUPACbis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCc1cc(Cl)ccc1-c1c(C(=O)NC2CC2)nn2c1OCCC2.Cc1cc(Cl)ccc1B(O)O.O=C(NC1CC1)c1nn2c(c1Br)OCCC2.PPP
InChIInChI=1S/C17H18ClN3O2.C10H12BrN3O2.C7H8BClO2.H5P3/c1-10-9-11(18)3-6-13(10)14-15(16(22)19-12-4-5-12)20-21-7-2-8-23-17(14)21;11-7-8(9(15)12-6-2-3-6)13-14-4-1-5-16-10(7)14;1-5-4-6(9)2-3-7(5)8(10)11;1-3-2/h3,6,9,12H,2,4-5,7-8H2,1H3,(H,19,22);6H,1-5H2,(H,12,15);2-4,10-11H,1H3;3H,1-2H2
InChIKeyRBPLNZFVOMHIFS-UHFFFAOYSA-N
MW886.30 g/mol
LogP6.08
Rot. Bonds6

About bis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

bis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 160579643) has the molecular formula C34H43BBrCl2N6O6P3 and a molecular weight of 886.30 g/mol. Its IUPAC name is bis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound Namebis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID160579643
Molecular FormulaC34H43BBrCl2N6O6P3
Molecular Weight886.30 g/mol
Exact Mass884.11
IUPAC Namebis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCc1cc(Cl)ccc1-c1c(C(=O)NC2CC2)nn2c1OCCC2.Cc1cc(Cl)ccc1B(O)O.O=C(NC1CC1)c1nn2c(c1Br)OCCC2.PPP
InChIInChI=1S/C17H18ClN3O2.C10H12BrN3O2.C7H8BClO2.H5P3/c1-10-9-11(18)3-6-13(10)14-15(16(22)19-12-4-5-12)20-21-7-2-8-23-17(14)21;11-7-8(9(15)12-6-2-3-6)13-14-4-1-5-16-10(7)14;1-5-4-6(9)2-3-7(5)8(10)11;1-3-2/h3,6,9,12H,2,4-5,7-8H2,1H3,(H,19,22);6H,1-5H2,(H,12,15);2-4,10-11H,1H3;3H,1-2H2
InChIKeyRBPLNZFVOMHIFS-UHFFFAOYSA-N
XLogP6.08
TPSA152.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.30
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of bis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 160579643) is bis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for bis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for bis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is Cc1cc(Cl)ccc1-c1c(C(=O)NC2CC2)nn2c1OCCC2.Cc1cc(Cl)ccc1B(O)O.O=C(NC1CC1)c1nn2c(c1Br)OCCC2.PPP.
What is the InChIKey of bis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is RBPLNZFVOMHIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2.C10H12BrN3O2.C7H8BClO2.H5P3/c1-10-9-11(18)3-6-13(10)14-15(16(22)19-12-4-5-12)20-21-7-2-8-23-17(14)21;11-7-8(9(15)12-6-2-3-6)13-14-4-1-5-16-10(7)14;1-5-4-6(9)2-3-7(5)8(10)11;1-3-2/h3,6,9,12H,2,4-5,7-8H2,1H3,(H,19,22);6H,1-5H2,(H,12,15);2-4,10-11H,1H3;3H,1-2H2.
What are the key properties of bis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
bis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 886.30 g/mol, XLogP of 6.08, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(phosphanyl)phosphane;3-bromo-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;(4-chloro-2-methylphenyl)boronic acid;3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 160579643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).