methyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C26H30N16O4 — CID 135979367

IUPACmethyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCNc1c(/N=N/c2c(C(=O)CO)cnn2C)c(C)nn1-c1cc(-n2nc(C)c(/N=N/c3c(C(=O)OC)cnn3C)c2NC)ncn1
InChIInChI=1S/C26H30N16O4/c1-13-20(33-35-22-15(17(44)11-43)9-31-39(22)5)24(27-3)41(37-13)18-8-19(30-12-29-18)42-25(28-4)21(14(2)38-42)34-36-23-16(26(45)46-7)10-32-40(23)6/h8-10,12,27-28,43H,11H2,1-7H3/b35-33+,36-34+
InChIKeyRUOYPQRNFKXBKW-LBYUQGKWSA-N
MW630.63 g/mol
LogP2.81
Rot. Bonds11

About methyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

methyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 135979367) has the molecular formula C26H30N16O4 and a molecular weight of 630.63 g/mol. Its IUPAC name is methyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
PubChem CID135979367
Molecular FormulaC26H30N16O4
Molecular Weight630.63 g/mol
Exact Mass630.26
IUPAC Namemethyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCNc1c(/N=N/c2c(C(=O)CO)cnn2C)c(C)nn1-c1cc(-n2nc(C)c(/N=N/c3c(C(=O)OC)cnn3C)c2NC)ncn1
InChIInChI=1S/C26H30N16O4/c1-13-20(33-35-22-15(17(44)11-43)9-31-39(22)5)24(27-3)41(37-13)18-8-19(30-12-29-18)42-25(28-4)21(14(2)38-42)34-36-23-16(26(45)46-7)10-32-40(23)6/h8-10,12,27-28,43H,11H2,1-7H3/b35-33+,36-34+
InChIKeyRUOYPQRNFKXBKW-LBYUQGKWSA-N
XLogP2.81
TPSA234.16 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze methyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 135979367) is methyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is CNc1c(/N=N/c2c(C(=O)CO)cnn2C)c(C)nn1-c1cc(-n2nc(C)c(/N=N/c3c(C(=O)OC)cnn3C)c2NC)ncn1.
What is the InChIKey of methyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is RUOYPQRNFKXBKW-LBYUQGKWSA-N. The full InChI is InChI=1S/C26H30N16O4/c1-13-20(33-35-22-15(17(44)11-43)9-31-39(22)5)24(27-3)41(37-13)18-8-19(30-12-29-18)42-25(28-4)21(14(2)38-42)34-36-23-16(26(45)46-7)10-32-40(23)6/h8-10,12,27-28,43H,11H2,1-7H3/b35-33+,36-34+.
What are the key properties of methyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
methyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 630.63 g/mol, XLogP of 2.81, 11 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[6-[4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methyl-5-(methylamino)pyrazol-1-yl]pyrimidin-4-yl]-3-methyl-5-(methylamino)pyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135979367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).