(E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide

C19H27N3O — CID 30961744

IUPAC(E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCCN(C(=O)/C=C/c1cnn(C)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3O/c1-3-22(18(23)5-4-14-12-20-21(2)13-14)19-9-15-6-16(10-19)8-17(7-15)11-19/h4-5,12-13,15-17H,3,6-11H2,1-2H3/b5-4+
InChIKeyXXACXRFCEMQOFN-SNAWJCMRSA-N
MW313.44 g/mol
LogP3.25
Rot. Bonds4

About (E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 30961744) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is (E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID30961744
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name(E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCCN(C(=O)/C=C/c1cnn(C)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3O/c1-3-22(18(23)5-4-14-12-20-21(2)13-14)19-9-15-6-16(10-19)8-17(7-15)11-19/h4-5,12-13,15-17H,3,6-11H2,1-2H3/b5-4+
InChIKeyXXACXRFCEMQOFN-SNAWJCMRSA-N
XLogP3.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 30961744) is (E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide is CCN(C(=O)/C=C/c1cnn(C)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is XXACXRFCEMQOFN-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H27N3O/c1-3-22(18(23)5-4-14-12-20-21(2)13-14)19-9-15-6-16(10-19)8-17(7-15)11-19/h4-5,12-13,15-17H,3,6-11H2,1-2H3/b5-4+.
What are the key properties of (E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 313.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 30961744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).