(E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C13H19N3O2 — CID 104927951

IUPAC(E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)N[C@@H]2CCCC[C@H]2O)cn1
InChIInChI=1S/C13H19N3O2/c1-16-9-10(8-14-16)6-7-13(18)15-11-4-2-3-5-12(11)17/h6-9,11-12,17H,2-5H2,1H3,(H,15,18)/b7-6+/t11-,12-/m1/s1
InChIKeyLDOSALDANPHQEI-BYAJROORSA-N
MW249.31 g/mol
LogP0.85
Rot. Bonds3

About (E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 104927951) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID104927951
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)N[C@@H]2CCCC[C@H]2O)cn1
InChIInChI=1S/C13H19N3O2/c1-16-9-10(8-14-16)6-7-13(18)15-11-4-2-3-5-12(11)17/h6-9,11-12,17H,2-5H2,1H3,(H,15,18)/b7-6+/t11-,12-/m1/s1
InChIKeyLDOSALDANPHQEI-BYAJROORSA-N
XLogP0.85
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
(E)-N-(2-hydroxycyclohexyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 55063743
(E)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104956851
N-(2-hydroxycyclohexyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 76941549
N-(2-hydroxycyclohexyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 76941637
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103860697
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxycyclohexyl)prop-2-enamide
CID 76941444
(E)-N-(2-hydroxycyclohexyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 55063839
(Z)-N-cyclohexyl-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 98220062
N-(2-hydroxycyclohexyl)-3-(4-nitrophenyl)prop-2-enamide
CID 76941521
3-(3-bromophenyl)-N-(2-hydroxycyclohexyl)prop-2-enamide
CID 76941453

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 104927951) is (E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)N[C@@H]2CCCC[C@H]2O)cn1.
What is the InChIKey of (E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is LDOSALDANPHQEI-BYAJROORSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-16-9-10(8-14-16)6-7-13(18)15-11-4-2-3-5-12(11)17/h6-9,11-12,17H,2-5H2,1H3,(H,15,18)/b7-6+/t11-,12-/m1/s1.
What are the key properties of (E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 249.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 104927951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).