dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate

C19H23N4O7P — CID 159563321

IUPACdimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1.COP(=O)(OC)OC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C13H15N2O5P.C6H8N2O2/c1-18-21(17,19-2)20-13(16)12-8-14-15(10-12)9-11-6-4-3-5-7-11;1-2-10-6(9)5-3-7-8-4-5/h3-8,10H,9H2,1-2H3;3-4H,2H2,1H3,(H,7,8)
InChIKeyMGWXHGCNYPKRRM-UHFFFAOYSA-N
MW450.39 g/mol
LogP3.08
Rot. Bonds8

About dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate

dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate (PubChem CID 159563321) has the molecular formula C19H23N4O7P and a molecular weight of 450.39 g/mol. Its IUPAC name is dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namedimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate
PubChem CID159563321
Molecular FormulaC19H23N4O7P
Molecular Weight450.39 g/mol
Exact Mass450.13
IUPAC Namedimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1.COP(=O)(OC)OC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C13H15N2O5P.C6H8N2O2/c1-18-21(17,19-2)20-13(16)12-8-14-15(10-12)9-11-6-4-3-5-7-11;1-2-10-6(9)5-3-7-8-4-5/h3-8,10H,9H2,1-2H3;3-4H,2H2,1H3,(H,7,8)
InChIKeyMGWXHGCNYPKRRM-UHFFFAOYSA-N
XLogP3.08
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid
CID 175889479
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CID 58081217
ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate
CID 81498202
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 158294833
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]pyrazole-4-carboxylate
CID 66570485
1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane
CID 142205917
ethyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 135353252
ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 166964963
ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen
CID 164534260
1-benzylpyrazole-4-carbohydrazide
CID 83386286
1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166

Frequently Asked Questions

What is the IUPAC name of dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate?
The IUPAC name of dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate (CID 159563321) is dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate.
What is the SMILES notation for dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate?
The canonical SMILES for dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1.COP(=O)(OC)OC(=O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate?
The InChIKey is MGWXHGCNYPKRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2O5P.C6H8N2O2/c1-18-21(17,19-2)20-13(16)12-8-14-15(10-12)9-11-6-4-3-5-7-11;1-2-10-6(9)5-3-7-8-4-5/h3-8,10H,9H2,1-2H3;3-4H,2H2,1H3,(H,7,8).
What are the key properties of dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate?
dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate has a molecular weight of 450.39 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate is sourced from PubChem (CID 159563321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).