(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide

C30H31N5O2 — CID 134049566

IUPAC(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C30H31N5O2/c36-29(32-20-25-9-4-5-10-27(25)22-34-15-17-37-18-16-34)13-12-28-23-35(21-24-7-2-1-3-8-24)33-30(28)26-11-6-14-31-19-26/h1-14,19,23H,15-18,20-22H2,(H,32,36)/b13-12+
InChIKeyXYUOIYDNFZUAGT-OUKQBFOZSA-N
MW493.61 g/mol
LogP4.16
Rot. Bonds9

About (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 134049566) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID134049566
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C30H31N5O2/c36-29(32-20-25-9-4-5-10-27(25)22-34-15-17-37-18-16-34)13-12-28-23-35(21-24-7-2-1-3-8-24)33-30(28)26-11-6-14-31-19-26/h1-14,19,23H,15-18,20-22H2,(H,32,36)/b13-12+
InChIKeyXYUOIYDNFZUAGT-OUKQBFOZSA-N
XLogP4.16
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.16
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

3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide
CID 55965249
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 60576653
(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 46635194
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
CID 76867642
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2-methoxy-4-pyridinyl)methyl]prop-2-enamide
CID 55531614
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 134013121
N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]oxolane-2-carbohydrazide
CID 60556403
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2R)-1-methoxypropan-2-yl]prop-2-enamide
CID 52892746
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(2-methoxyethoxy)propyl]prop-2-enamide
CID 55532927
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 31304316

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide (CID 134049566) is (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is XYUOIYDNFZUAGT-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H31N5O2/c36-29(32-20-25-9-4-5-10-27(25)22-34-15-17-37-18-16-34)13-12-28-23-35(21-24-7-2-1-3-8-24)33-30(28)26-11-6-14-31-19-26/h1-14,19,23H,15-18,20-22H2,(H,32,36)/b13-12+.
What are the key properties of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 493.61 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 134049566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).