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

C19H27N3O — CID 29110794

IUPAC(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1cnn(C)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3O/c1-13(21-18(23)4-3-14-11-20-22(2)12-14)19-8-15-5-16(9-19)7-17(6-15)10-19/h3-4,11-13,15-17H,5-10H2,1-2H3,(H,21,23)/b4-3+/t13-,15?,16?,17?,19?/m0/s1
InChIKeyQIXJZAJIRRGESR-HTXSVMPGSA-N
MW313.44 g/mol
LogP3.15
Rot. Bonds4

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

(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 29110794) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID29110794
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1cnn(C)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3O/c1-13(21-18(23)4-3-14-11-20-22(2)12-14)19-8-15-5-16(9-19)7-17(6-15)10-19/h3-4,11-13,15-17H,5-10H2,1-2H3,(H,21,23)/b4-3+/t13-,15?,16?,17?,19?/m0/s1
InChIKeyQIXJZAJIRRGESR-HTXSVMPGSA-N
XLogP3.15
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.15
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

N-[1-(1-adamantyl)ethyl]-1-ethyl-1H-pyrazole-4-carboxamide
CID 3424399
(E)-1-[4-(2-Adamantyl)piperazino]-3-(1-ethyl-1H-pyrazol-4-YL)-2-propen-1-one
CID 1223816
N-(2-adamantyl)-3-(1,5-dimethyl-1H-pyrazol-4-yl)acrylamide
CID 1224565
(E)-N-cyclohexyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 17398100
(E)-N-(1-adamantyl)-N-ethyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 30961744
(2E)-N-cyclohexyl-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19578746
N-(2-adamantyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
CID 1224564
(Z)-N-(2-adamantyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
CID 68649237
6-[1-[3-(3-aminopropyl)cyclobutyl]pyrazol-4-yl]-1H-pyridin-2-one
CID 170778274
1-[4-(2-Adamantyl)piperazin-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 1223815
N-[1-(1-Adamantyl)propyl]-1-methyl-1H-pyrazole-4-carboxamide
CID 4772090
(E)-1-[4-(2-adamantyl)piperazin-4-ium-1-yl]-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 7027905

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 29110794) is (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is C[C@H](NC(=O)/C=C/c1cnn(C)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is QIXJZAJIRRGESR-HTXSVMPGSA-N. The full InChI is InChI=1S/C19H27N3O/c1-13(21-18(23)4-3-14-11-20-22(2)12-14)19-8-15-5-16(9-19)7-17(6-15)10-19/h3-4,11-13,15-17H,5-10H2,1-2H3,(H,21,23)/b4-3+/t13-,15?,16?,17?,19?/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 313.44 g/mol, XLogP of 3.15, 4 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-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 29110794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).