N-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine

C16H25N4OPS — CID 2420535

IUPACN-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine
SMILESCCOc1c(P(=S)(N(C)C)N(C)C)c(C)nn1-c1ccccc1
InChIInChI=1S/C16H25N4OPS/c1-7-21-16-15(22(23,18(3)4)19(5)6)13(2)17-20(16)14-11-9-8-10-12-14/h8-12H,7H2,1-6H3
InChIKeyBWCGHZSMMHVDAD-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.64
Rot. Bonds6

About N-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine

N-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine (PubChem CID 2420535) has the molecular formula C16H25N4OPS and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine
PubChem CID2420535
Molecular FormulaC16H25N4OPS
Molecular Weight352.44 g/mol
Exact Mass352.15
IUPAC NameN-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine
SMILESCCOc1c(P(=S)(N(C)C)N(C)C)c(C)nn1-c1ccccc1
InChIInChI=1S/C16H25N4OPS/c1-7-21-16-15(22(23,18(3)4)19(5)6)13(2)17-20(16)14-11-9-8-10-12-14/h8-12H,7H2,1-6H3
InChIKeyBWCGHZSMMHVDAD-UHFFFAOYSA-N
XLogP2.64
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pyrolan
CID 6888
3-(1,5-diphenylpyrazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 10314006
4-[2-[1-(4-Methoxyphenyl)-5-methylpyrazol-3-yl]oxyethyl]morpholine
CID 11544226
4-[2-(5-Methyl-1-phenylpyrazol-3-yl)oxyethyl]morpholine
CID 71456959
5-Ethoxy-3-methyl-1-phenylpyrazole
CID 555100
Pyrazole, 5-(2-(dimethylamino)ethoxy)-3-methyl-1-phenyl-
CID 199978
Pyrazole, 5-(2,3-epoxypropoxy)-3-methyl-1-phenyl-
CID 203735
5-Methoxy-3-methyl-1-phenyl-1H-pyrazole
CID 13434128
3-Methyl-5-((3-methyl-1-phenyl-1H-pyrazol-5-yl)methoxy)-1-phenyl-1H-pyrazole
CID 78427162
3-Methyl-5-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethoxy]-1-phenylpyrazole
CID 78427164
1-Cyclopentyl-3-methyl-5-((3-methyl-1-phenyl-1H-pyrazol-5-yl)methoxy)-1H-pyrazole
CID 78427294
Ethanol, 2-(3-methyl-1-phenyl-5-pyrazolyloxy)-
CID 21469

Frequently Asked Questions

What is the IUPAC name of N-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine?
The IUPAC name of N-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine (CID 2420535) is N-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine.
What is the SMILES notation for N-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine?
The canonical SMILES for N-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine is CCOc1c(P(=S)(N(C)C)N(C)C)c(C)nn1-c1ccccc1.
What is the InChIKey of N-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine?
The InChIKey is BWCGHZSMMHVDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N4OPS/c1-7-21-16-15(22(23,18(3)4)19(5)6)13(2)17-20(16)14-11-9-8-10-12-14/h8-12H,7H2,1-6H3.
What are the key properties of N-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine?
N-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine has a molecular weight of 352.44 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethylamino-(5-ethoxy-3-methyl-1-phenylpyrazol-4-yl)phosphinothioyl]-N-methylmethanamine is sourced from PubChem (CID 2420535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).