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

C30H31N5O2 — CID 134013121

IUPAC(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C30H31N5O2/c1-33(21-25-9-12-28(13-10-25)34-16-18-37-19-17-34)29(36)14-11-27-23-35(22-24-6-3-2-4-7-24)32-30(27)26-8-5-15-31-20-26/h2-15,20,23H,16-19,21-22H2,1H3/b14-11+
InChIKeyZUIXMCFPTJJVEL-SDNWHVSQSA-N
MW493.61 g/mol
LogP4.50
Rot. Bonds8

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

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide (PubChem CID 134013121) 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-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
PubChem CID134013121
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C30H31N5O2/c1-33(21-25-9-12-28(13-10-25)34-16-18-37-19-17-34)29(36)14-11-27-23-35(22-24-6-3-2-4-7-24)32-30(27)26-8-5-15-31-20-26/h2-15,20,23H,16-19,21-22H2,1H3/b14-11+
InChIKeyZUIXMCFPTJJVEL-SDNWHVSQSA-N
XLogP4.50
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethyl-N-methylprop-2-enamide
CID 134005696
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 60576653
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 55529382
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 134049566
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide
CID 55965249
3-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770992
(E)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-phenylprop-2-enamide
CID 26972711
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 7806830
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 7967109
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 75919021
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-pyridin-3-ylpropanamide
CID 134013174

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide (CID 134013121) is (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide is CN(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1.
What is the InChIKey of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?
The InChIKey is ZUIXMCFPTJJVEL-SDNWHVSQSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-33(21-25-9-12-28(13-10-25)34-16-18-37-19-17-34)29(36)14-11-27-23-35(22-24-6-3-2-4-7-24)32-30(27)26-8-5-15-31-20-26/h2-15,20,23H,16-19,21-22H2,1H3/b14-11+.
What are the key properties of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide has a molecular weight of 493.61 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 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-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 134013121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).