3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide

C27H25N5O3 — CID 60530461

IUPAC3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide
SMILESNC(=O)CCOc1ccccc1NC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C27H25N5O3/c28-25(33)14-16-35-24-11-5-4-10-23(24)30-26(34)13-12-22-19-32(18-20-7-2-1-3-8-20)31-27(22)21-9-6-15-29-17-21/h1-13,15,17,19H,14,16,18H2,(H2,28,33)(H,30,34)/b13-12+
InChIKeySGGURPGRHMAWKC-OUKQBFOZSA-N
MW467.53 g/mol
LogP3.90
Rot. Bonds10

About 3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide

3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide (PubChem CID 60530461) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide.

Molecular Properties

Compound Name3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide
PubChem CID60530461
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide
SMILESNC(=O)CCOc1ccccc1NC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C27H25N5O3/c28-25(33)14-16-35-24-11-5-4-10-23(24)30-26(34)13-12-22-19-32(18-20-7-2-1-3-8-20)31-27(22)21-9-6-15-29-17-21/h1-13,15,17,19H,14,16,18H2,(H2,28,33)(H,30,34)/b13-12+
InChIKeySGGURPGRHMAWKC-OUKQBFOZSA-N
XLogP3.90
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide with MolForge

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Related Compounds

(E)-N-(3-acetamido-2-methylphenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 24673571
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 60576653
3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide
CID 55785908
N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 55915697
(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-(4-methylsulfanylphenyl)prop-2-enamide
CID 37289245
(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-pentan-3-ylprop-2-enamide
CID 24680908
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 24541591
ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 16602640
(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-[3-(2-methoxyethoxy)propyl]prop-2-enamide
CID 55532927

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide?
The IUPAC name of 3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide (CID 60530461) is 3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide.
What is the SMILES notation for 3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide?
The canonical SMILES for 3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide is NC(=O)CCOc1ccccc1NC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1.
What is the InChIKey of 3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide?
The InChIKey is SGGURPGRHMAWKC-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H25N5O3/c28-25(33)14-16-35-24-11-5-4-10-23(24)30-26(34)13-12-22-19-32(18-20-7-2-1-3-8-20)31-27(22)21-9-6-15-29-17-21/h1-13,15,17,19H,14,16,18H2,(H2,28,33)(H,30,34)/b13-12+.
What are the key properties of 3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide?
3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide has a molecular weight of 467.53 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide is sourced from PubChem (CID 60530461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).