N-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide

C27H24N6O3 — CID 56515256

IUPACN-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide
SMILESNC(=O)CCNC(=O)c1ccccc1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C27H24N6O3/c28-24(34)14-16-30-27(36)22-10-4-5-11-23(22)31-25(35)13-12-20-18-33(21-8-2-1-3-9-21)32-26(20)19-7-6-15-29-17-19/h1-13,15,17-18H,14,16H2,(H2,28,34)(H,30,36)(H,31,35)/b13-12+
InChIKeyXSOSDXVFGDLJPX-OUKQBFOZSA-N
MW480.53 g/mol
LogP3.19
Rot. Bonds9

About N-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide

N-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide (PubChem CID 56515256) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide
PubChem CID56515256
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC NameN-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide
SMILESNC(=O)CCNC(=O)c1ccccc1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C27H24N6O3/c28-24(34)14-16-30-27(36)22-10-4-5-11-23(22)31-25(35)13-12-20-18-33(21-8-2-1-3-9-21)32-26(20)19-7-6-15-29-17-19/h1-13,15,17-18H,14,16H2,(H2,28,34)(H,30,36)(H,31,35)/b13-12+
InChIKeyXSOSDXVFGDLJPX-OUKQBFOZSA-N
XLogP3.19
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.19
H-Bond Donors ≤ 53
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-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
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(E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide (CID 56515256) is N-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide is NC(=O)CCNC(=O)c1ccccc1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide?
The InChIKey is XSOSDXVFGDLJPX-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H24N6O3/c28-24(34)14-16-30-27(36)22-10-4-5-11-23(22)31-25(35)13-12-20-18-33(21-8-2-1-3-9-21)32-26(20)19-7-6-15-29-17-19/h1-13,15,17-18H,14,16H2,(H2,28,34)(H,30,36)(H,31,35)/b13-12+.
What are the key properties of N-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide?
N-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide has a molecular weight of 480.53 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 56515256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).