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

C28H47F2N4P — CID 176921465

IUPAC1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine;1-propylpiperidine
SMILESCCCN(CCC(C)CC)c1cc(C)n(-c2ccc(C(F)(F)P)cc2)n1.CCCN1CCCCC1
InChIInChI=1S/C20H30F2N3P.C8H17N/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;1-2-6-9-7-4-3-5-8-9/h7-10,14-15H,5-6,11-13,26H2,1-4H3;2-8H2,1H3
InChIKeyFTVFCNLMHWNUQN-UHFFFAOYSA-N
MW508.68 g/mol
LogP7.64
Rot. Bonds11

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

1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine;1-propylpiperidine (PubChem CID 176921465) has the molecular formula C28H47F2N4P and a molecular weight of 508.68 g/mol. Its IUPAC name is 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine;1-propylpiperidine.

Molecular Properties

Compound Name1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine;1-propylpiperidine
PubChem CID176921465
Molecular FormulaC28H47F2N4P
Molecular Weight508.68 g/mol
Exact Mass508.35
IUPAC Name1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine;1-propylpiperidine
SMILESCCCN(CCC(C)CC)c1cc(C)n(-c2ccc(C(F)(F)P)cc2)n1.CCCN1CCCCC1
InChIInChI=1S/C20H30F2N3P.C8H17N/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;1-2-6-9-7-4-3-5-8-9/h7-10,14-15H,5-6,11-13,26H2,1-4H3;2-8H2,1H3
InChIKeyFTVFCNLMHWNUQN-UHFFFAOYSA-N
XLogP7.64
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine;1-propylpiperidine?
The IUPAC name of 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine;1-propylpiperidine (CID 176921465) is 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine;1-propylpiperidine.
What is the SMILES notation for 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine;1-propylpiperidine?
The canonical SMILES for 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine;1-propylpiperidine is CCCN(CCC(C)CC)c1cc(C)n(-c2ccc(C(F)(F)P)cc2)n1.CCCN1CCCCC1.
What is the InChIKey of 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine;1-propylpiperidine?
The InChIKey is FTVFCNLMHWNUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N3P.C8H17N/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;1-2-6-9-7-4-3-5-8-9/h7-10,14-15H,5-6,11-13,26H2,1-4H3;2-8H2,1H3.
What are the key properties of 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine;1-propylpiperidine?
1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine;1-propylpiperidine has a molecular weight of 508.68 g/mol, XLogP of 7.64, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine;1-propylpiperidine is sourced from PubChem (CID 176921465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).