methyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate

C34H31N17O5 — CID 90168301

IUPACmethyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate
SMILES[H]/N=C1C(=N/Nc2c(C(=O)CO)cnn2-c2ccccc2)\C(C)=NN\1c1nc(OC)nc(N2N=C(C)C(=N/Nc3c(C(=O)OC)cnn3-c3ccccc3)/C2=N\[H])n1
InChIInChI=1S/C34H31N17O5/c1-18-25(42-44-29-22(24(53)17-52)15-37-48(29)20-11-7-5-8-12-20)27(35)50(46-18)32-39-33(41-34(40-32)56-4)51-28(36)26(19(2)47-51)43-45-30-23(31(54)55-3)16-38-49(30)21-13-9-6-10-14-21/h5-16,35-36,44-45,52H,17H2,1-4H3/b35-27+,36-28+,42-25-,43-26-
InChIKeyMPLXBVLYQJRUFV-VWVSXWFFSA-N
MW757.74 g/mol
LogP2.50
Rot. Bonds12

About methyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate

methyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate (PubChem CID 90168301) has the molecular formula C34H31N17O5 and a molecular weight of 757.74 g/mol. Its IUPAC name is methyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate
PubChem CID90168301
Molecular FormulaC34H31N17O5
Molecular Weight757.74 g/mol
Exact Mass757.27
IUPAC Namemethyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate
SMILES[H]/N=C1C(=N/Nc2c(C(=O)CO)cnn2-c2ccccc2)\C(C)=NN\1c1nc(OC)nc(N2N=C(C)C(=N/Nc3c(C(=O)OC)cnn3-c3ccccc3)/C2=N\[H])n1
InChIInChI=1S/C34H31N17O5/c1-18-25(42-44-29-22(24(53)17-52)15-37-48(29)20-11-7-5-8-12-20)27(35)50(46-18)32-39-33(41-34(40-32)56-4)51-28(36)26(19(2)47-51)43-45-30-23(31(54)55-3)16-38-49(30)21-13-9-6-10-14-21/h5-16,35-36,44-45,52H,17H2,1-4H3/b35-27+,36-28+,42-25-,43-26-
InChIKeyMPLXBVLYQJRUFV-VWVSXWFFSA-N
XLogP2.50
TPSA274.82 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.74
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate (CID 90168301) is methyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate is [H]/N=C1C(=N/Nc2c(C(=O)CO)cnn2-c2ccccc2)\C(C)=NN\1c1nc(OC)nc(N2N=C(C)C(=N/Nc3c(C(=O)OC)cnn3-c3ccccc3)/C2=N\[H])n1.
What is the InChIKey of methyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is MPLXBVLYQJRUFV-VWVSXWFFSA-N. The full InChI is InChI=1S/C34H31N17O5/c1-18-25(42-44-29-22(24(53)17-52)15-37-48(29)20-11-7-5-8-12-20)27(35)50(46-18)32-39-33(41-34(40-32)56-4)51-28(36)26(19(2)47-51)43-45-30-23(31(54)55-3)16-38-49(30)21-13-9-6-10-14-21/h5-16,35-36,44-45,52H,17H2,1-4H3/b35-27+,36-28+,42-25-,43-26-.
What are the key properties of methyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate?
methyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 757.74 g/mol, XLogP of 2.50, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2Z)-2-[1-[4-[(4Z)-4-[[4-(2-hydroxyacetyl)-1-phenylpyrazol-5-yl]hydrazinylidene]-5-imino-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-5-imino-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 90168301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).