N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

C20H17BrN4O2 — CID 1356392

IUPACN-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NN=C/C(Br)=C/c3ccccc3)[nH]n2)cc1
InChIInChI=1S/C20H17BrN4O2/c1-27-17-9-7-15(8-10-17)18-12-19(24-23-18)20(26)25-22-13-16(21)11-14-5-3-2-4-6-14/h2-13H,1H3,(H,23,24)(H,25,26)/b16-11-,22-13?
InChIKeyIQEQRUYYNHYZLZ-ZLQPPQAPSA-N
MW425.29 g/mol
LogP4.24
Rot. Bonds6

About N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 1356392) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID1356392
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC NameN-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NN=C/C(Br)=C/c3ccccc3)[nH]n2)cc1
InChIInChI=1S/C20H17BrN4O2/c1-27-17-9-7-15(8-10-17)18-12-19(24-23-18)20(26)25-22-13-16(21)11-14-5-3-2-4-6-14/h2-13H,1H3,(H,23,24)(H,25,26)/b16-11-,22-13?
InChIKeyIQEQRUYYNHYZLZ-ZLQPPQAPSA-N
XLogP4.24
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.24
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-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 2868809
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1185211
3-(4-methoxyphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6861965
3-(4-methoxyphenyl)-N-[(E)-(4-phenylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890817
3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6002219
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 6869478
3-(4-chlorophenyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-5-carboxamide
CID 1362287
3-(4-ethylphenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6383435
N-[(E)-(3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 6863255
3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4527834
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 4139061
N-[(E)-(2-fluorophenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6890815

Frequently Asked Questions

What is the IUPAC name of N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 1356392) is N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NN=C/C(Br)=C/c3ccccc3)[nH]n2)cc1.
What is the InChIKey of N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is IQEQRUYYNHYZLZ-ZLQPPQAPSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c1-27-17-9-7-15(8-10-17)18-12-19(24-23-18)20(26)25-22-13-16(21)11-14-5-3-2-4-6-14/h2-13H,1H3,(H,23,24)(H,25,26)/b16-11-,22-13?.
What are the key properties of N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 425.29 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 1356392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).