(E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide

C14H14ClN3O — CID 1224643

IUPAC(E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCn1cc(CNC(=O)/C=C/c2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H14ClN3O/c1-18-10-12(9-17-18)8-16-14(19)7-4-11-2-5-13(15)6-3-11/h2-7,9-10H,8H2,1H3,(H,16,19)/b7-4+
InChIKeyGRSWHYLIJHTNJZ-QPJJXVBHSA-N
MW275.74 g/mol
LogP2.40
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 1224643) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID1224643
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name(E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCn1cc(CNC(=O)/C=C/c2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H14ClN3O/c1-18-10-12(9-17-18)8-16-14(19)7-4-11-2-5-13(15)6-3-11/h2-7,9-10H,8H2,1H3,(H,16,19)/b7-4+
InChIKeyGRSWHYLIJHTNJZ-QPJJXVBHSA-N
XLogP2.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide (CID 1224643) is (E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide is Cn1cc(CNC(=O)/C=C/c2ccc(Cl)cc2)cn1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is GRSWHYLIJHTNJZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-18-10-12(9-17-18)8-16-14(19)7-4-11-2-5-13(15)6-3-11/h2-7,9-10H,8H2,1H3,(H,16,19)/b7-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 275.74 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 1224643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).