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

C20H30F2N3P — CID 176921466

IUPAC1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine
SMILESCCCN(CCC(C)CC)c1cc(C)n(-c2ccc(C(F)(F)P)cc2)n1
InChIInChI=1S/C20H30F2N3P/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/h7-10,14-15H,5-6,11-13,26H2,1-4H3
InChIKeyIYMZIYGCNRWSSS-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.76
Rot. Bonds9

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

1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine (PubChem CID 176921466) has the molecular formula C20H30F2N3P and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine.

Molecular Properties

Compound Name1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine
PubChem CID176921466
Molecular FormulaC20H30F2N3P
Molecular Weight381.45 g/mol
Exact Mass381.21
IUPAC Name1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine
SMILESCCCN(CCC(C)CC)c1cc(C)n(-c2ccc(C(F)(F)P)cc2)n1
InChIInChI=1S/C20H30F2N3P/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/h7-10,14-15H,5-6,11-13,26H2,1-4H3
InChIKeyIYMZIYGCNRWSSS-UHFFFAOYSA-N
XLogP5.76
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
CID 12763783
N,N-dimethyl-N'-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]methanimidamide
CID 9676475
N'-(1,3-diphenylpyrazol-5-yl)-N,N-dimethylethanimidamide
CID 52940944
N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2322840
N,N-diethyl-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 3538455
{[5-(4-Ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-propyl-1H-pyrazol-4-YL]methyl}[(2-fluorophenyl)methyl](propan-2-YL)amine
CID 42690451
Benzyl({[5-(4-ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-propyl-1H-pyrazol-4-YL]methyl})propylamine
CID 42690457
{[5-(4-Ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-propyl-1H-pyrazol-4-YL]methyl}[(2-fluorophenyl)methyl]propylamine
CID 42690460
(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine
CID 50906074
3-(4-Methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]indazole
CID 15117087
3-(4-Ethylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]indazole
CID 15117090
N,N-dimethyl-4-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]aniline
CID 17893340

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine?
The IUPAC name of 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine (CID 176921466) is 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine.
What is the SMILES notation for 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine?
The canonical SMILES for 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine is CCCN(CCC(C)CC)c1cc(C)n(-c2ccc(C(F)(F)P)cc2)n1.
What is the InChIKey of 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine?
The InChIKey is IYMZIYGCNRWSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N3P/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/h7-10,14-15H,5-6,11-13,26H2,1-4H3.
What are the key properties of 1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine?
1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine has a molecular weight of 381.45 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 176921466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).