(E)-3-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one

C30H29N3O3 — CID 135857090

IUPAC(E)-3-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one
SMILESCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(/C=C/C(=O)N2CCCCC2)cc1
InChIInChI=1S/C30H29N3O3/c1-21-29(23-10-14-26(34)15-11-23)31-33(25-12-16-27(35)17-13-25)30(21)24-8-5-22(6-9-24)7-18-28(36)32-19-3-2-4-20-32/h5-18,34-35H,2-4,19-20H2,1H3/b18-7+
InChIKeyIYDVZRCBSUKEDF-CNHKJKLMSA-N
MW479.58 g/mol
LogP5.95
Rot. Bonds5

About (E)-3-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one

(E)-3-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 135857090) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is (E)-3-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one
PubChem CID135857090
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name(E)-3-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one
SMILESCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(/C=C/C(=O)N2CCCCC2)cc1
InChIInChI=1S/C30H29N3O3/c1-21-29(23-10-14-26(34)15-11-23)31-33(25-12-16-27(35)17-13-25)30(21)24-8-5-22(6-9-24)7-18-28(36)32-19-3-2-4-20-32/h5-18,34-35H,2-4,19-20H2,1H3/b18-7+
InChIKeyIYDVZRCBSUKEDF-CNHKJKLMSA-N
XLogP5.95
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one (CID 135857090) is (E)-3-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one is Cc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(/C=C/C(=O)N2CCCCC2)cc1.
What is the InChIKey of (E)-3-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is IYDVZRCBSUKEDF-CNHKJKLMSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-21-29(23-10-14-26(34)15-11-23)31-33(25-12-16-27(35)17-13-25)30(21)24-8-5-22(6-9-24)7-18-28(36)32-19-3-2-4-20-32/h5-18,34-35H,2-4,19-20H2,1H3/b18-7+.
What are the key properties of (E)-3-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one?
(E)-3-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 479.58 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1,3-bis(4-hydroxyphenyl)-4-methylpyrazol-5-yl]phenyl]-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 135857090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).