(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide

C14H13BrClN3O — CID 19294764

IUPAC(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESCn1ncc(Br)c1CNC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C14H13BrClN3O/c1-19-13(11(15)8-18-19)9-17-14(20)7-6-10-4-2-3-5-12(10)16/h2-8H,9H2,1H3,(H,17,20)/b7-6+
InChIKeyDEMCCCPUFLASBA-VOTSOKGWSA-N
MW354.64 g/mol
LogP3.17
Rot. Bonds4

About (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide

(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 19294764) has the molecular formula C14H13BrClN3O and a molecular weight of 354.64 g/mol. Its IUPAC name is (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide
PubChem CID19294764
Molecular FormulaC14H13BrClN3O
Molecular Weight354.64 g/mol
Exact Mass352.99
IUPAC Name(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESCn1ncc(Br)c1CNC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C14H13BrClN3O/c1-19-13(11(15)8-18-19)9-17-14(20)7-6-10-4-2-3-5-12(10)16/h2-8H,9H2,1H3,(H,17,20)/b7-6+
InChIKeyDEMCCCPUFLASBA-VOTSOKGWSA-N
XLogP3.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.64
LogP ≤ 53.17
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

(E)-3-(2-chlorophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]prop-2-enamide
CID 19328842
(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 19290554
(E)-3-(2-chlorophenyl)-N-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
CID 19399605
(E)-3-(2-chlorophenyl)-N-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]prop-2-enamide
CID 122273999
(E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
CID 19327940
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081
(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-3-yl)methyl]prop-2-enamide
CID 19331002
(Z)-3-(2-chlorophenyl)-N-[(2R)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 129441523
(E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide
CID 71797314
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]propanamide
CID 19296614
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]cyclopropanecarboxamide
CID 19294775

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide (CID 19294764) is (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide is Cn1ncc(Br)c1CNC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is DEMCCCPUFLASBA-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13BrClN3O/c1-19-13(11(15)8-18-19)9-17-14(20)7-6-10-4-2-3-5-12(10)16/h2-8H,9H2,1H3,(H,17,20)/b7-6+.
What are the key properties of (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide?
(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 354.64 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 19294764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).