(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide

C16H22ClN3O — CID 26123518

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H22ClN3O/c1-12-14(16(17)20(2)19-12)8-9-15(21)18-11-10-13-6-4-3-5-7-13/h6,8-9H,3-5,7,10-11H2,1-2H3,(H,18,21)/b9-8+
InChIKeyRCNLEZULRXZXCH-CMDGGOBGSA-N
MW307.83 g/mol
LogP3.40
Rot. Bonds5

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide (PubChem CID 26123518) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
PubChem CID26123518
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H22ClN3O/c1-12-14(16(17)20(2)19-12)8-9-15(21)18-11-10-13-6-4-3-5-7-13/h6,8-9H,3-5,7,10-11H2,1-2H3,(H,18,21)/b9-8+
InChIKeyRCNLEZULRXZXCH-CMDGGOBGSA-N
XLogP3.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide (CID 26123518) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)NCCC1=CCCCC1.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide?
The InChIKey is RCNLEZULRXZXCH-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-12-14(16(17)20(2)19-12)8-9-15(21)18-11-10-13-6-4-3-5-7-13/h6,8-9H,3-5,7,10-11H2,1-2H3,(H,18,21)/b9-8+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide has a molecular weight of 307.83 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 26123518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).