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

C25H21N3O2 — CID 7947167

IUPAC(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1
InChIInChI=1S/C25H21N3O2/c1-30-23-12-9-20(10-13-23)24(29)14-11-22-18-28(17-19-6-3-2-4-7-19)27-25(22)21-8-5-15-26-16-21/h2-16,18H,17H2,1H3/b14-11+
InChIKeyKLPSMYRVCZIOAU-SDNWHVSQSA-N
MW395.46 g/mol
LogP4.90
Rot. Bonds7

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

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 7947167) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID7947167
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1
InChIInChI=1S/C25H21N3O2/c1-30-23-12-9-20(10-13-23)24(29)14-11-22-18-28(17-19-6-3-2-4-7-19)27-25(22)21-8-5-15-26-16-21/h2-16,18H,17H2,1H3/b14-11+
InChIKeyKLPSMYRVCZIOAU-SDNWHVSQSA-N
XLogP4.90
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-tert-butylphenyl)prop-2-en-1-one
CID 7967109
(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-[(2R)-1-methoxypropan-2-yl]prop-2-enamide
CID 52892746
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 7806830
(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
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile
CID 74274578
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2-methoxy-4-pyridinyl)methyl]prop-2-enamide
CID 55531614
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(2-methoxyethoxy)propyl]prop-2-enamide
CID 55532927
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 55529382
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 7947167) is (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(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-methoxyphenyl)prop-2-en-1-one?
The InChIKey is KLPSMYRVCZIOAU-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-30-23-12-9-20(10-13-23)24(29)14-11-22-18-28(17-19-6-3-2-4-7-19)27-25(22)21-8-5-15-26-16-21/h2-16,18H,17H2,1H3/b14-11+.
What are the key properties of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 395.46 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 7947167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).