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

C34H31N17O5 — CID 135251567

IUPACmethyl 5-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate
SMILES[H]/N=C1C(=N\Nc2c(C(=O)OC)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/c1-18-24(42-44-28-22(30(52)54-3)16-37-48(28)20-12-8-6-9-13-20)26(35)50(46-18)32-39-33(41-34(40-32)56-5)51-27(36)25(19(2)47-51)43-45-29-23(31(53)55-4)17-38-49(29)21-14-10-7-11-15-21/h6-17,35-36,44-45H,1-5H3/b35-26+,36-27+,42-24+,43-25+
InChIKeyNKPCZQUIJXTKDL-AQAIYJAGSA-N
MW757.74 g/mol
LogP3.11
Rot. Bonds11

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

methyl 5-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate (PubChem CID 135251567) has the molecular formula C34H31N17O5 and a molecular weight of 757.74 g/mol. Its IUPAC name is methyl 5-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate
PubChem CID135251567
Molecular FormulaC34H31N17O5
Molecular Weight757.74 g/mol
Exact Mass757.27
IUPAC Namemethyl 5-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate
SMILES[H]/N=C1C(=N\Nc2c(C(=O)OC)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/c1-18-24(42-44-28-22(30(52)54-3)16-37-48(28)20-12-8-6-9-13-20)26(35)50(46-18)32-39-33(41-34(40-32)56-5)51-27(36)25(19(2)47-51)43-45-29-23(31(53)55-4)17-38-49(29)21-14-10-7-11-15-21/h6-17,35-36,44-45H,1-5H3/b35-26+,36-27+,42-24+,43-25+
InChIKeyNKPCZQUIJXTKDL-AQAIYJAGSA-N
XLogP3.11
TPSA263.82 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.74
LogP ≤ 53.11
H-Bond Donors ≤ 54
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-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate with MolForge

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Related Compounds

CID 1988334
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CID 11988235
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CID 133064492
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CID 19416252
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CID 722246
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CID 1181758
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CID 20887965
CID 20887965
CID 24219711
CID 24219711

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate (CID 135251567) is methyl 5-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate is [H]/N=C1C(=N\Nc2c(C(=O)OC)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-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is NKPCZQUIJXTKDL-AQAIYJAGSA-N. The full InChI is InChI=1S/C34H31N17O5/c1-18-24(42-44-28-22(30(52)54-3)16-37-48(28)20-12-8-6-9-13-20)26(35)50(46-18)32-39-33(41-34(40-32)56-5)51-27(36)25(19(2)47-51)43-45-29-23(31(53)55-4)17-38-49(29)21-14-10-7-11-15-21/h6-17,35-36,44-45H,1-5H3/b35-26+,36-27+,42-24+,43-25+.
What are the key properties of methyl 5-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate?
methyl 5-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 757.74 g/mol, XLogP of 3.11, 11 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2E)-2-[5-imino-1-[4-[(4E)-5-imino-4-[(4-methoxycarbonyl-1-phenylpyrazol-5-yl)hydrazinylidene]-3-methylpyrazol-1-yl]-6-methoxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-ylidene]hydrazinyl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 135251567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).