(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one

C28H27N3O — CID 7967109

IUPAC(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1
InChIInChI=1S/C28H27N3O/c1-28(2,3)25-14-11-22(12-15-25)26(32)16-13-24-20-31(19-21-8-5-4-6-9-21)30-27(24)23-10-7-17-29-18-23/h4-18,20H,19H2,1-3H3/b16-13+
InChIKeySXYLQJKNUNDPMM-DTQAZKPQSA-N
MW421.54 g/mol
LogP6.19
Rot. Bonds6

About (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one (PubChem CID 7967109) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
PubChem CID7967109
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1
InChIInChI=1S/C28H27N3O/c1-28(2,3)25-14-11-22(12-15-25)26(32)16-13-24-20-31(19-21-8-5-4-6-9-21)30-27(24)23-10-7-17-29-18-23/h4-18,20H,19H2,1-3H3/b16-13+
InChIKeySXYLQJKNUNDPMM-DTQAZKPQSA-N
XLogP6.19
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 7947167
(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-pentan-3-ylprop-2-enamide
CID 24680908
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 7806830
3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 75919021
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
CID 76867642
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854297
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2R)-1-methoxypropan-2-yl]prop-2-enamide
CID 52892746
(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-(4-methylsulfanylphenyl)prop-2-enamide
CID 37289245
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]prop-2-enamide
CID 56547468

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one (CID 7967109) is (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one is CC(C)(C)c1ccc(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1.
What is the InChIKey of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one?
The InChIKey is SXYLQJKNUNDPMM-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H27N3O/c1-28(2,3)25-14-11-22(12-15-25)26(32)16-13-24-20-31(19-21-8-5-4-6-9-21)30-27(24)23-10-7-17-29-18-23/h4-18,20H,19H2,1-3H3/b16-13+.
What are the key properties of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one?
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one has a molecular weight of 421.54 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one is sourced from PubChem (CID 7967109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).