tert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine

C26H42F2N3O2P — CID 176922074

IUPACtert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine
SMILESCC(=O)OC(C)(C)C.CCCN(CCC(C)CC)c1cc(C)n(-c2ccc(C(F)(F)P)cc2)n1
InChIInChI=1S/C20H30F2N3P.C6H12O2/c1-5-12-24(13-11-15(3)6-2)19-14-16(4)25(23-19)18-9-7-17(8-10-18)20(21,22)26;1-5(7)8-6(2,3)4/h7-10,14-15H,5-6,11-13,26H2,1-4H3;1-4H3
InChIKeyLCVLGNZMEKEQQD-UHFFFAOYSA-N
MW497.61 g/mol
LogP7.11
Rot. Bonds9

About tert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine

tert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine (PubChem CID 176922074) has the molecular formula C26H42F2N3O2P and a molecular weight of 497.61 g/mol. Its IUPAC name is tert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine.

Molecular Properties

Compound Nametert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine
PubChem CID176922074
Molecular FormulaC26H42F2N3O2P
Molecular Weight497.61 g/mol
Exact Mass497.30
IUPAC Nametert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine
SMILESCC(=O)OC(C)(C)C.CCCN(CCC(C)CC)c1cc(C)n(-c2ccc(C(F)(F)P)cc2)n1
InChIInChI=1S/C20H30F2N3P.C6H12O2/c1-5-12-24(13-11-15(3)6-2)19-14-16(4)25(23-19)18-9-7-17(8-10-18)20(21,22)26;1-5(7)8-6(2,3)4/h7-10,14-15H,5-6,11-13,26H2,1-4H3;1-4H3
InChIKeyLCVLGNZMEKEQQD-UHFFFAOYSA-N
XLogP7.11
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine?
The IUPAC name of tert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine (CID 176922074) is tert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine.
What is the SMILES notation for tert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine?
The canonical SMILES for tert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine is CC(=O)OC(C)(C)C.CCCN(CCC(C)CC)c1cc(C)n(-c2ccc(C(F)(F)P)cc2)n1.
What is the InChIKey of tert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine?
The InChIKey is LCVLGNZMEKEQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N3P.C6H12O2/c1-5-12-24(13-11-15(3)6-2)19-14-16(4)25(23-19)18-9-7-17(8-10-18)20(21,22)26;1-5(7)8-6(2,3)4/h7-10,14-15H,5-6,11-13,26H2,1-4H3;1-4H3.
What are the key properties of tert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine?
tert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine has a molecular weight of 497.61 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine is sourced from PubChem (CID 176922074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).