butanedioic acid;bis(2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)

C32H36N10O4 — CID 137357779

IUPACbutanedioic acid;bis(2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)
SMILESCc1cc(Cn2cc(-c3ccccn3)cn2)n(C)n1.Cc1cc(Cn2cc(-c3ccccn3)cn2)n(C)n1.O=C(O)CCC(=O)O
InChIInChI=1S/2C14H15N5.C4H6O4/c2*1-11-7-13(18(2)17-11)10-19-9-12(8-16-19)14-5-3-4-6-15-14;5-3(6)1-2-4(7)8/h2*3-9H,10H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyWTPRMXPEYWZGFN-UHFFFAOYSA-N
MW624.71 g/mol
LogP4.01
Rot. Bonds9

About butanedioic acid;bis(2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)

butanedioic acid;bis(2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine) (PubChem CID 137357779) has the molecular formula C32H36N10O4 and a molecular weight of 624.71 g/mol. Its IUPAC name is butanedioic acid;bis(2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine).

Molecular Properties

Compound Namebutanedioic acid;bis(2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)
PubChem CID137357779
Molecular FormulaC32H36N10O4
Molecular Weight624.71 g/mol
Exact Mass624.29
IUPAC Namebutanedioic acid;bis(2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)
SMILESCc1cc(Cn2cc(-c3ccccn3)cn2)n(C)n1.Cc1cc(Cn2cc(-c3ccccn3)cn2)n(C)n1.O=C(O)CCC(=O)O
InChIInChI=1S/2C14H15N5.C4H6O4/c2*1-11-7-13(18(2)17-11)10-19-9-12(8-16-19)14-5-3-4-6-15-14;5-3(6)1-2-4(7)8/h2*3-9H,10H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyWTPRMXPEYWZGFN-UHFFFAOYSA-N
XLogP4.01
TPSA171.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)?
The IUPAC name of butanedioic acid;bis(2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine) (CID 137357779) is butanedioic acid;bis(2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine).
What is the SMILES notation for butanedioic acid;bis(2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)?
The canonical SMILES for butanedioic acid;bis(2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine) is Cc1cc(Cn2cc(-c3ccccn3)cn2)n(C)n1.Cc1cc(Cn2cc(-c3ccccn3)cn2)n(C)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis(2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)?
The InChIKey is WTPRMXPEYWZGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15N5.C4H6O4/c2*1-11-7-13(18(2)17-11)10-19-9-12(8-16-19)14-5-3-4-6-15-14;5-3(6)1-2-4(7)8/h2*3-9H,10H2,1-2H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine)?
butanedioic acid;bis(2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine) has a molecular weight of 624.71 g/mol, XLogP of 4.01, 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-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazol-4-yl]pyridine) is sourced from PubChem (CID 137357779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).