N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide

C21H19BrN4O2 — CID 1185211

IUPACN-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1cccc(-c2cc(C(=O)NN=CC(Br)=Cc3ccccc3)[nH]n2)c1
InChIInChI=1S/C21H19BrN4O2/c1-2-28-18-10-6-9-16(12-18)19-13-20(25-24-19)21(27)26-23-14-17(22)11-15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,24,25)(H,26,27)
InChIKeyPNQMXFDWCSLROR-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.63
Rot. Bonds7

About N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 1185211) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID1185211
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC NameN-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1cccc(-c2cc(C(=O)NN=CC(Br)=Cc3ccccc3)[nH]n2)c1
InChIInChI=1S/C21H19BrN4O2/c1-2-28-18-10-6-9-16(12-18)19-13-20(25-24-19)21(27)26-23-14-17(22)11-15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,24,25)(H,26,27)
InChIKeyPNQMXFDWCSLROR-UHFFFAOYSA-N
XLogP4.63
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.63
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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Related Compounds

N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1356392
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 2868809
3-(3-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6033180
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 6869478
N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,4,5-triethoxybenzamide
CID 2352270
N-[(E)-(4-ethylphenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6889101
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1185226
3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6864976
3-(3-ethoxyphenyl)-N-[1-(4-fluorophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 5081430
N-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888739
N-[(4-methoxyphenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3684671
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 4139061

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 1185211) is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide is CCOc1cccc(-c2cc(C(=O)NN=CC(Br)=Cc3ccccc3)[nH]n2)c1.
What is the InChIKey of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is PNQMXFDWCSLROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c1-2-28-18-10-6-9-16(12-18)19-13-20(25-24-19)21(27)26-23-14-17(22)11-15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,24,25)(H,26,27).
What are the key properties of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 439.31 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 1185211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).