3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid

C27H25N3O3 — CID 175449834

IUPAC3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C27H25N3O3/c1-18(2)25(27(32)33)28-24(31)15-14-22-17-30(23-10-4-3-5-11-23)29-26(22)21-13-12-19-8-6-7-9-20(19)16-21/h3-18,25H,1-2H3,(H,28,31)(H,32,33)/b15-14+
InChIKeyKNUSSPVAINNHMD-CCEZHUSRSA-N
MW439.52 g/mol
LogP4.93
Rot. Bonds7

About 3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid

3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 175449834) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID175449834
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C27H25N3O3/c1-18(2)25(27(32)33)28-24(31)15-14-22-17-30(23-10-4-3-5-11-23)29-26(22)21-13-12-19-8-6-7-9-20(19)16-21/h3-18,25H,1-2H3,(H,28,31)(H,32,33)/b15-14+
InChIKeyKNUSSPVAINNHMD-CCEZHUSRSA-N
XLogP4.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-5-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 174998503
(Z)-N-(3-acetylphenyl)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 174996487
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 174996459
(Z)-N,N-diethyl-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 175921342
(Z)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 2423864
methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 175449819
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide
CID 5206073
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2120722
(E)-3-(furan-2-yl)-N-[3-[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]prop-2-enamide
CID 18830607
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300145
N-benzyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340100
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid (CID 175449834) is 3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid is CC(C)C(NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is KNUSSPVAINNHMD-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18(2)25(27(32)33)28-24(31)15-14-22-17-30(23-10-4-3-5-11-23)29-26(22)21-13-12-19-8-6-7-9-20(19)16-21/h3-18,25H,1-2H3,(H,28,31)(H,32,33)/b15-14+.
What are the key properties of 3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid?
3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 439.52 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 175449834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).