1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane

C16H23N2O4P — CID 142205917

IUPAC1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane
SMILESCC.COP(=O)(CC(=O)c1cnn(Cc2ccccc2)c1)OC
InChIInChI=1S/C14H17N2O4P.C2H6/c1-19-21(18,20-2)11-14(17)13-8-15-16(10-13)9-12-6-4-3-5-7-12;1-2/h3-8,10H,9,11H2,1-2H3;1-2H3
InChIKeyQIQMRNRXWJPBRU-UHFFFAOYSA-N
MW338.34 g/mol
LogP3.63
Rot. Bonds7

About 1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane

1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane (PubChem CID 142205917) has the molecular formula C16H23N2O4P and a molecular weight of 338.34 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane.

Molecular Properties

Compound Name1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane
PubChem CID142205917
Molecular FormulaC16H23N2O4P
Molecular Weight338.34 g/mol
Exact Mass338.14
IUPAC Name1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane
SMILESCC.COP(=O)(CC(=O)c1cnn(Cc2ccccc2)c1)OC
InChIInChI=1S/C14H17N2O4P.C2H6/c1-19-21(18,20-2)11-14(17)13-8-15-16(10-13)9-12-6-4-3-5-7-12;1-2/h3-8,10H,9,11H2,1-2H3;1-2H3
InChIKeyQIQMRNRXWJPBRU-UHFFFAOYSA-N
XLogP3.63
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone
CID 86609936
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405
1-benzylpyrazole-4-carbohydrazide
CID 83386286
methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 27228320
1-benzyl-N-ethyl-N-methylpyrazole-4-carboxamide
CID 86926836
1-benzyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119501619
but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate
CID 71987791
1-benzyl-N-(5-chloro-2-methoxyphenyl)pyrazole-4-carboxamide
CID 29202321
methyl 6-[(1-benzylpyrazole-4-carbonyl)amino]pyridine-3-carboxylate
CID 156583770
N-(1-benzylpyrazol-4-yl)-1-ethylpyrazole-4-carboxamide
CID 19395795
1-benzyl-N-(2-ethyl-2-hydroxybutyl)pyrazole-4-carboxamide
CID 111483220
dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate
CID 159563321

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane?
The IUPAC name of 1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane (CID 142205917) is 1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane.
What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane?
The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane is CC.COP(=O)(CC(=O)c1cnn(Cc2ccccc2)c1)OC.
What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane?
The InChIKey is QIQMRNRXWJPBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2O4P.C2H6/c1-19-21(18,20-2)11-14(17)13-8-15-16(10-13)9-12-6-4-3-5-7-12;1-2/h3-8,10H,9,11H2,1-2H3;1-2H3.
What are the key properties of 1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane?
1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane has a molecular weight of 338.34 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane is sourced from PubChem (CID 142205917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).