N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide

C14H13BrN4O2 — CID 6145260

IUPACN-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
SMILESCC1C(=O)NN=C1C(=O)N/N=C\C(Br)=C\c1ccccc1
InChIInChI=1S/C14H13BrN4O2/c1-9-12(17-19-13(9)20)14(21)18-16-8-11(15)7-10-5-3-2-4-6-10/h2-9H,1H3,(H,18,21)(H,19,20)/b11-7-,16-8-
InChIKeyPQPYKRLDVAMWBH-STMIIKKGSA-N
MW349.19 g/mol
LogP1.65
Rot. Bonds4

About N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide

N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide (PubChem CID 6145260) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
PubChem CID6145260
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC NameN-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
SMILESCC1C(=O)NN=C1C(=O)N/N=C\C(Br)=C\c1ccccc1
InChIInChI=1S/C14H13BrN4O2/c1-9-12(17-19-13(9)20)14(21)18-16-8-11(15)7-10-5-3-2-4-6-10/h2-9H,1H3,(H,18,21)(H,19,20)/b11-7-,16-8-
InChIKeyPQPYKRLDVAMWBH-STMIIKKGSA-N
XLogP1.65
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide (CID 6145260) is N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide is CC1C(=O)NN=C1C(=O)N/N=C\C(Br)=C\c1ccccc1.
What is the InChIKey of N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The InChIKey is PQPYKRLDVAMWBH-STMIIKKGSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-9-12(17-19-13(9)20)14(21)18-16-8-11(15)7-10-5-3-2-4-6-10/h2-9H,1H3,(H,18,21)(H,19,20)/b11-7-,16-8-.
What are the key properties of N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide?
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide has a molecular weight of 349.19 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 6145260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).