[3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium

C23H27N4O7+ — CID 58066530

IUPAC[3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
SMILESCOc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)N=NC2)cc1NC(=O)C([NH3+])CC(=O)O
InChIInChI=1S/C23H26N4O7/c1-31-17-6-5-12(7-16(17)26-23(30)15(24)10-20(28)29)14-11-25-27-21(14)13-8-18(32-2)22(34-4)19(9-13)33-3/h5-9,15H,10-11,24H2,1-4H3,(H,26,30)(H,28,29)/p+1
InChIKeyCSGHHYQGKDTJMC-UHFFFAOYSA-O
MW471.49 g/mol
LogP2.08
Rot. Bonds10

About [3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium

[3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium (PubChem CID 58066530) has the molecular formula C23H27N4O7+ and a molecular weight of 471.49 g/mol. Its IUPAC name is [3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
PubChem CID58066530
Molecular FormulaC23H27N4O7+
Molecular Weight471.49 g/mol
Exact Mass471.19
IUPAC Name[3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
SMILESCOc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)N=NC2)cc1NC(=O)C([NH3+])CC(=O)O
InChIInChI=1S/C23H26N4O7/c1-31-17-6-5-12(7-16(17)26-23(30)15(24)10-20(28)29)14-11-25-27-21(14)13-8-18(32-2)22(34-4)19(9-13)33-3/h5-9,15H,10-11,24H2,1-4H3,(H,26,30)(H,28,29)/p+1
InChIKeyCSGHHYQGKDTJMC-UHFFFAOYSA-O
XLogP2.08
TPSA155.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-5-oxopentanoic acid
CID 58066547
N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]phenyl]-4-oxoheptanamide
CID 58066576
[3-carboxy-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
CID 58712217
[3-(4-hydroxyphenyl)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
CID 59430136
[(2R)-4-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-1-oxobutan-2-yl]azanium chloride
CID 158821119
[5-amino-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-1,5-dioxopentan-2-yl]azanium
CID 59430131
[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 87103618
[3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride
CID 87103521
[(2S)-3-hydroxy-1-[2-methoxy-5-[(3,4,5-trimethoxyphenyl)diazenyl]anilino]-1-oxopropan-2-yl]azanium
CID 140774809
(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide
CID 71218535
2-amino-3-(4-hydroxyphenyl)-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]propanamide
CID 59430137
[(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride
CID 135019706

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium?
The IUPAC name of [3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium (CID 58066530) is [3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium is COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)N=NC2)cc1NC(=O)C([NH3+])CC(=O)O.
What is the InChIKey of [3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium?
The InChIKey is CSGHHYQGKDTJMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O7/c1-31-17-6-5-12(7-16(17)26-23(30)15(24)10-20(28)29)14-11-25-27-21(14)13-8-18(32-2)22(34-4)19(9-13)33-3/h5-9,15H,10-11,24H2,1-4H3,(H,26,30)(H,28,29)/p+1.
What are the key properties of [3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium?
[3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium has a molecular weight of 471.49 g/mol, XLogP of 2.08, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-3H-pyrazol-4-yl]anilino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 58066530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).