7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine

C24H34BrN3O6P2 — CID 15229839

IUPAC7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine
SMILESCCOP(=O)(OCC)C(CCc1cc(C)nc2c(Br)c(-c3ccccc3)nn12)P(=O)(OCC)OCC
InChIInChI=1S/C24H34BrN3O6P2/c1-6-31-35(29,32-7-2)21(36(30,33-8-3)34-9-4)16-15-20-17-18(5)26-24-22(25)23(27-28(20)24)19-13-11-10-12-14-19/h10-14,17,21H,6-9,15-16H2,1-5H3
InChIKeyVKCRHJHTISJNMX-UHFFFAOYSA-N
MW602.40 g/mol
LogP7.26
Rot. Bonds14

About 7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine

7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine (PubChem CID 15229839) has the molecular formula C24H34BrN3O6P2 and a molecular weight of 602.40 g/mol. Its IUPAC name is 7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine
PubChem CID15229839
Molecular FormulaC24H34BrN3O6P2
Molecular Weight602.40 g/mol
Exact Mass601.11
IUPAC Name7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine
SMILESCCOP(=O)(OCC)C(CCc1cc(C)nc2c(Br)c(-c3ccccc3)nn12)P(=O)(OCC)OCC
InChIInChI=1S/C24H34BrN3O6P2/c1-6-31-35(29,32-7-2)21(36(30,33-8-3)34-9-4)16-15-20-17-18(5)26-24-22(25)23(27-28(20)24)19-13-11-10-12-14-19/h10-14,17,21H,6-9,15-16H2,1-5H3
InChIKeyVKCRHJHTISJNMX-UHFFFAOYSA-N
XLogP7.26
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.40
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine (CID 15229839) is 7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine is CCOP(=O)(OCC)C(CCc1cc(C)nc2c(Br)c(-c3ccccc3)nn12)P(=O)(OCC)OCC.
What is the InChIKey of 7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is VKCRHJHTISJNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrN3O6P2/c1-6-31-35(29,32-7-2)21(36(30,33-8-3)34-9-4)16-15-20-17-18(5)26-24-22(25)23(27-28(20)24)19-13-11-10-12-14-19/h10-14,17,21H,6-9,15-16H2,1-5H3.
What are the key properties of 7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine?
7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 602.40 g/mol, XLogP of 7.26, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,3-bis(diethoxyphosphoryl)propyl]-3-bromo-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 15229839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).