ethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate

C26H26N4O2 — CID 135249439

IUPACethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cccc3ncc(-c4ccc(-c5cnn(C)c5)cc4)n23)CC1
InChIInChI=1S/C26H26N4O2/c1-3-32-26(31)21-13-11-19(12-14-21)23-5-4-6-25-27-16-24(30(23)25)20-9-7-18(8-10-20)22-15-28-29(2)17-22/h4-11,15-17,21H,3,12-14H2,1-2H3
InChIKeyYZAOFEPNQCMMIW-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.15
Rot. Bonds5

About ethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate

ethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 135249439) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is ethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate
PubChem CID135249439
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Nameethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cccc3ncc(-c4ccc(-c5cnn(C)c5)cc4)n23)CC1
InChIInChI=1S/C26H26N4O2/c1-3-32-26(31)21-13-11-19(12-14-21)23-5-4-6-25-27-16-24(30(23)25)20-9-7-18(8-10-20)22-15-28-29(2)17-22/h4-11,15-17,21H,3,12-14H2,1-2H3
InChIKeyYZAOFEPNQCMMIW-UHFFFAOYSA-N
XLogP5.15
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate (CID 135249439) is ethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(c2cccc3ncc(-c4ccc(-c5cnn(C)c5)cc4)n23)CC1.
What is the InChIKey of ethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is YZAOFEPNQCMMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-3-32-26(31)21-13-11-19(12-14-21)23-5-4-6-25-27-16-24(30(23)25)20-9-7-18(8-10-20)22-15-28-29(2)17-22/h4-11,15-17,21H,3,12-14H2,1-2H3.
What are the key properties of ethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate?
ethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(1-methylpyrazol-4-yl)phenyl]imidazo[1,2-a]pyridin-5-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 135249439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).