(E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid

C22H24N4O4 — CID 66803535

IUPAC(E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid
SMILESCOCc1c(-c2nc(-c3cccc(/C=C/C(=O)O)c3)no2)cnn1C1CCCCC1
InChIInChI=1S/C22H24N4O4/c1-29-14-19-18(13-23-26(19)17-8-3-2-4-9-17)22-24-21(25-30-22)16-7-5-6-15(12-16)10-11-20(27)28/h5-7,10-13,17H,2-4,8-9,14H2,1H3,(H,27,28)/b11-10+
InChIKeyKHHMAADATMDATK-ZHACJKMWSA-N
MW408.46 g/mol
LogP4.35
Rot. Bonds7

About (E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid (PubChem CID 66803535) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid
PubChem CID66803535
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid
SMILESCOCc1c(-c2nc(-c3cccc(/C=C/C(=O)O)c3)no2)cnn1C1CCCCC1
InChIInChI=1S/C22H24N4O4/c1-29-14-19-18(13-23-26(19)17-8-3-2-4-9-17)22-24-21(25-30-22)16-7-5-6-15(12-16)10-11-20(27)28/h5-7,10-13,17H,2-4,8-9,14H2,1H3,(H,27,28)/b11-10+
InChIKeyKHHMAADATMDATK-ZHACJKMWSA-N
XLogP4.35
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid (CID 66803535) is (E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid is COCc1c(-c2nc(-c3cccc(/C=C/C(=O)O)c3)no2)cnn1C1CCCCC1.
What is the InChIKey of (E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid?
The InChIKey is KHHMAADATMDATK-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-29-14-19-18(13-23-26(19)17-8-3-2-4-9-17)22-24-21(25-30-22)16-7-5-6-15(12-16)10-11-20(27)28/h5-7,10-13,17H,2-4,8-9,14H2,1H3,(H,27,28)/b11-10+.
What are the key properties of (E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid has a molecular weight of 408.46 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66803535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).