methyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate

C14H15N3O6 — CID 171896613

IUPACmethyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate
SMILESCOC(=O)CC(O)C(O)c1cnn(-c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O6/c1-23-13(19)6-12(18)14(20)9-7-15-16(8-9)10-4-2-3-5-11(10)17(21)22/h2-5,7-8,12,14,18,20H,6H2,1H3
InChIKeySTCJPVJPPALWEI-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.74
Rot. Bonds6

About methyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate

methyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate (PubChem CID 171896613) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate
PubChem CID171896613
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Namemethyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate
SMILESCOC(=O)CC(O)C(O)c1cnn(-c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O6/c1-23-13(19)6-12(18)14(20)9-7-15-16(8-9)10-4-2-3-5-11(10)17(21)22/h2-5,7-8,12,14,18,20H,6H2,1H3
InChIKeySTCJPVJPPALWEI-UHFFFAOYSA-N
XLogP0.74
TPSA127.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
(2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid
CID 171895966
methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171896348
methyl (3R)-3-amino-3-(1-phenylpyrazol-4-yl)propanoate
CID 29059511
methyl 3-amino-3-(1-phenylpyrazol-4-yl)propanoate
CID 43147874
methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896283
methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate
CID 171895577
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895962
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate
CID 171895403
methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate
CID 40856389

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate (CID 171896613) is methyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate is COC(=O)CC(O)C(O)c1cnn(-c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of methyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate?
The InChIKey is STCJPVJPPALWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-23-13(19)6-12(18)14(20)9-7-15-16(8-9)10-4-2-3-5-11(10)17(21)22/h2-5,7-8,12,14,18,20H,6H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate?
methyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate has a molecular weight of 321.29 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-[1-(2-nitrophenyl)pyrazol-4-yl]butanoate is sourced from PubChem (CID 171896613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).