N-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide

C29H27N5O3 — CID 35339192

IUPACN-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
SMILESO=C(NC[C@H]1CCCO1)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1
InChIInChI=1S/C29H27N5O3/c35-28(21-9-3-1-4-10-21)32-26(29(36)31-19-25-14-8-16-37-25)17-23-20-34(24-12-5-2-6-13-24)33-27(23)22-11-7-15-30-18-22/h1-7,9-13,15,17-18,20,25H,8,14,16,19H2,(H,31,36)(H,32,35)/b26-17+/t25-/m1/s1
InChIKeyLFVBEESYUQKFPM-TUIZQPODSA-N
MW493.57 g/mol
LogP4.00
Rot. Bonds8

About N-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide

N-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide (PubChem CID 35339192) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
PubChem CID35339192
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC NameN-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
SMILESO=C(NC[C@H]1CCCO1)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1
InChIInChI=1S/C29H27N5O3/c35-28(21-9-3-1-4-10-21)32-26(29(36)31-19-25-14-8-16-37-25)17-23-20-34(24-12-5-2-6-13-24)33-27(23)22-11-7-15-30-18-22/h1-7,9-13,15,17-18,20,25H,8,14,16,19H2,(H,31,36)(H,32,35)/b26-17+/t25-/m1/s1
InChIKeyLFVBEESYUQKFPM-TUIZQPODSA-N
XLogP4.00
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-oxo-3-(oxolan-2-ylmethylamino)-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 45148487
N-[3-oxo-3-(oxolan-2-ylmethylamino)-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 4054794
N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide
CID 41042761
N-[(Z)-3-(2-ethylpiperidin-1-yl)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 12027751
N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 92504518
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 42992214
N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 1420861
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27527072
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 6248371
N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 2302848
(Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1280434
(E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 9334358

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide (CID 35339192) is N-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide is O=C(NC[C@H]1CCCO1)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?
The InChIKey is LFVBEESYUQKFPM-TUIZQPODSA-N. The full InChI is InChI=1S/C29H27N5O3/c35-28(21-9-3-1-4-10-21)32-26(29(36)31-19-25-14-8-16-37-25)17-23-20-34(24-12-5-2-6-13-24)33-27(23)22-11-7-15-30-18-22/h1-7,9-13,15,17-18,20,25H,8,14,16,19H2,(H,31,36)(H,32,35)/b26-17+/t25-/m1/s1.
What are the key properties of N-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?
N-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide has a molecular weight of 493.57 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 35339192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).