butanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)

C30H32N10O4 — CID 137357797

IUPACbutanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)
SMILESCn1ccc(Cn2cc(-c3ccccn3)cn2)n1.Cn1ccc(Cn2cc(-c3ccccn3)cn2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/2C13H13N5.C4H6O4/c2*1-17-7-5-12(16-17)10-18-9-11(8-15-18)13-4-2-3-6-14-13;5-3(6)1-2-4(7)8/h2*2-9H,10H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyJOMYIVQALIVOBV-UHFFFAOYSA-N
MW596.65 g/mol
LogP3.39
Rot. Bonds9

About butanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)

butanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine) (PubChem CID 137357797) has the molecular formula C30H32N10O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is butanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine).

Molecular Properties

Compound Namebutanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)
PubChem CID137357797
Molecular FormulaC30H32N10O4
Molecular Weight596.65 g/mol
Exact Mass596.26
IUPAC Namebutanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)
SMILESCn1ccc(Cn2cc(-c3ccccn3)cn2)n1.Cn1ccc(Cn2cc(-c3ccccn3)cn2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/2C13H13N5.C4H6O4/c2*1-17-7-5-12(16-17)10-18-9-11(8-15-18)13-4-2-3-6-14-13;5-3(6)1-2-4(7)8/h2*2-9H,10H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyJOMYIVQALIVOBV-UHFFFAOYSA-N
XLogP3.39
TPSA171.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze butanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)?
The IUPAC name of butanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine) (CID 137357797) is butanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine).
What is the SMILES notation for butanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)?
The canonical SMILES for butanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine) is Cn1ccc(Cn2cc(-c3ccccn3)cn2)n1.Cn1ccc(Cn2cc(-c3ccccn3)cn2)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)?
The InChIKey is JOMYIVQALIVOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13N5.C4H6O4/c2*1-17-7-5-12(16-17)10-18-9-11(8-15-18)13-4-2-3-6-14-13;5-3(6)1-2-4(7)8/h2*2-9H,10H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)?
butanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine) has a molecular weight of 596.65 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(2-[1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine) is sourced from PubChem (CID 137357797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).