(Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide

C14H12BrN3O2 — CID 170877747

IUPAC(Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide
SMILESCC(=O)n1cc(/C=C\C(N)=O)c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C14H12BrN3O2/c1-9(19)18-8-11(4-7-13(16)20)14(17-18)10-2-5-12(15)6-3-10/h2-8H,1H3,(H2,16,20)/b7-4-
InChIKeyYVICBSHDRDXQIS-DAXSKMNVSA-N
MW334.17 g/mol
LogP2.47
Rot. Bonds3

About (Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide

(Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 170877747) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is (Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide
PubChem CID170877747
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name(Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide
SMILESCC(=O)n1cc(/C=C\C(N)=O)c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C14H12BrN3O2/c1-9(19)18-8-11(4-7-13(16)20)14(17-18)10-2-5-12(15)6-3-10/h2-8H,1H3,(H2,16,20)/b7-4-
InChIKeyYVICBSHDRDXQIS-DAXSKMNVSA-N
XLogP2.47
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide (CID 170877747) is (Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide is CC(=O)n1cc(/C=C\C(N)=O)c(-c2ccc(Br)cc2)n1.
What is the InChIKey of (Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is YVICBSHDRDXQIS-DAXSKMNVSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-9(19)18-8-11(4-7-13(16)20)14(17-18)10-2-5-12(15)6-3-10/h2-8H,1H3,(H2,16,20)/b7-4-.
What are the key properties of (Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide?
(Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 334.17 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-acetyl-3-(4-bromophenyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 170877747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).