methyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate

C20H17N5O3 — CID 135620676

IUPACmethyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(/C=C/c2cn[nH]c2-c2nc3ccc(OC)cc3[nH]2)c1
InChIInChI=1S/C20H17N5O3/c1-27-15-5-6-16-17(8-15)24-19(23-16)18-13(11-22-25-18)4-3-12-7-14(10-21-9-12)20(26)28-2/h3-11H,1-2H3,(H,22,25)(H,23,24)/b4-3+
InChIKeyDPLYRWPGMCSKLU-ONEGZZNKSA-N
MW375.39 g/mol
LogP3.31
Rot. Bonds5

About methyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate

methyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate (PubChem CID 135620676) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is methyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate
PubChem CID135620676
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Namemethyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(/C=C/c2cn[nH]c2-c2nc3ccc(OC)cc3[nH]2)c1
InChIInChI=1S/C20H17N5O3/c1-27-15-5-6-16-17(8-15)24-19(23-16)18-13(11-22-25-18)4-3-12-7-14(10-21-9-12)20(26)28-2/h3-11H,1-2H3,(H,22,25)(H,23,24)/b4-3+
InChIKeyDPLYRWPGMCSKLU-ONEGZZNKSA-N
XLogP3.31
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate (CID 135620676) is methyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate is COC(=O)c1cncc(/C=C/c2cn[nH]c2-c2nc3ccc(OC)cc3[nH]2)c1.
What is the InChIKey of methyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate?
The InChIKey is DPLYRWPGMCSKLU-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-27-15-5-6-16-17(8-15)24-19(23-16)18-13(11-22-25-18)4-3-12-7-14(10-21-9-12)20(26)28-2/h3-11H,1-2H3,(H,22,25)(H,23,24)/b4-3+.
What are the key properties of methyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate?
methyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate has a molecular weight of 375.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate is sourced from PubChem (CID 135620676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).