(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide

C26H32FN3O — CID 7929468

IUPAC(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H32FN3O/c1-16-24(17(2)30(29-16)23-6-4-22(27)5-7-23)8-9-25(31)28-18(3)26-13-19-10-20(14-26)12-21(11-19)15-26/h4-9,18-21H,10-15H2,1-3H3,(H,28,31)/b9-8+/t18-,19?,20?,21?,26?/m0/s1
InChIKeyQDTUKDZOFFQZNK-QGKJTDFHSA-N
MW421.56 g/mol
LogP5.36
Rot. Bonds5

About (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide

(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 7929468) has the molecular formula C26H32FN3O and a molecular weight of 421.56 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
PubChem CID7929468
Molecular FormulaC26H32FN3O
Molecular Weight421.56 g/mol
Exact Mass421.25
IUPAC Name(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H32FN3O/c1-16-24(17(2)30(29-16)23-6-4-22(27)5-7-23)8-9-25(31)28-18(3)26-13-19-10-20(14-26)12-21(11-19)15-26/h4-9,18-21H,10-15H2,1-3H3,(H,28,31)/b9-8+/t18-,19?,20?,21?,26?/m0/s1
InChIKeyQDTUKDZOFFQZNK-QGKJTDFHSA-N
XLogP5.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
(E)-N-(5-fluoro-2-methylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7961498
N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 5055234
(E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 55429860
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 7405594
1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55336781
N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4968997
N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 55610507
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2478592
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110794
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55458713

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (CID 7929468) is (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The InChIKey is QDTUKDZOFFQZNK-QGKJTDFHSA-N. The full InChI is InChI=1S/C26H32FN3O/c1-16-24(17(2)30(29-16)23-6-4-22(27)5-7-23)8-9-25(31)28-18(3)26-13-19-10-20(14-26)12-21(11-19)15-26/h4-9,18-21H,10-15H2,1-3H3,(H,28,31)/b9-8+/t18-,19?,20?,21?,26?/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide has a molecular weight of 421.56 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 7929468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).