(E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

C26H31N5O2 — CID 86883149

IUPAC(E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESCOCCN1CCC(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)CC1
InChIInChI=1S/C26H31N5O2/c1-33-17-16-30-14-11-21(12-15-30)18-28-25(32)10-9-23-20-31(24-7-3-2-4-8-24)29-26(23)22-6-5-13-27-19-22/h2-10,13,19-21H,11-12,14-18H2,1H3,(H,28,32)/b10-9+
InChIKeyZZHVBUIPOSZICG-MDZDMXLPSA-N
MW445.57 g/mol
LogP3.42
Rot. Bonds9

About (E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

(E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 86883149) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
PubChem CID86883149
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name(E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESCOCCN1CCC(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)CC1
InChIInChI=1S/C26H31N5O2/c1-33-17-16-30-14-11-21(12-15-30)18-28-25(32)10-9-23-20-31(24-7-3-2-4-8-24)29-26(23)22-6-5-13-27-19-22/h2-10,13,19-21H,11-12,14-18H2,1H3,(H,28,32)/b10-9+
InChIKeyZZHVBUIPOSZICG-MDZDMXLPSA-N
XLogP3.42
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-methoxypropyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 35742758
(E)-N-(1-methyl-2-oxopyrrolidin-3-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 166379826
(E)-N-(cyclopropylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 46543381
(E)-N-tert-butyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 78777734
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
(E)-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]prop-2-enamide
CID 60609193
(E)-N'-methyl-N'-phenyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enehydrazide
CID 9479636
(E)-N-benzyl-N-(2-methoxyethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 46555018
N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 72687868
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 55784205
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 38283647
2-fluoro-N'-[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 26799380

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (CID 86883149) is (E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is COCCN1CCC(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)CC1.
What is the InChIKey of (E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is ZZHVBUIPOSZICG-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-33-17-16-30-14-11-21(12-15-30)18-28-25(32)10-9-23-20-31(24-7-3-2-4-8-24)29-26(23)22-6-5-13-27-19-22/h2-10,13,19-21H,11-12,14-18H2,1H3,(H,28,32)/b10-9+.
What are the key properties of (E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 445.57 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 86883149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).