3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide

C20H17BrN4O — CID 6002219

IUPAC3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
SMILESCC(/C=N\NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)=C\c1ccccc1
InChIInChI=1S/C20H17BrN4O/c1-14(11-15-5-3-2-4-6-15)13-22-25-20(26)19-12-18(23-24-19)16-7-9-17(21)10-8-16/h2-13H,1H3,(H,23,24)(H,25,26)/b14-11+,22-13-
InChIKeyYKJWZKRBWAQAQZ-BDGXDWLASA-N
MW409.29 g/mol
LogP4.66
Rot. Bonds5

About 3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide (PubChem CID 6002219) has the molecular formula C20H17BrN4O and a molecular weight of 409.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
PubChem CID6002219
Molecular FormulaC20H17BrN4O
Molecular Weight409.29 g/mol
Exact Mass408.06
IUPAC Name3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
SMILESCC(/C=N\NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)=C\c1ccccc1
InChIInChI=1S/C20H17BrN4O/c1-14(11-15-5-3-2-4-6-15)13-22-25-20(26)19-12-18(23-24-19)16-7-9-17(21)10-8-16/h2-13H,1H3,(H,23,24)(H,25,26)/b14-11+,22-13-
InChIKeyYKJWZKRBWAQAQZ-BDGXDWLASA-N
XLogP4.66
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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
3-(2-chlorophenyl)-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6862681
N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1356392
3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6864976
3-bromo-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 6155802
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6267995
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 2868809
3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 6888214
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 4139061
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5450220
4-methyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 51060496

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide (CID 6002219) is 3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide is CC(/C=N\NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)=C\c1ccccc1.
What is the InChIKey of 3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
The InChIKey is YKJWZKRBWAQAQZ-BDGXDWLASA-N. The full InChI is InChI=1S/C20H17BrN4O/c1-14(11-15-5-3-2-4-6-15)13-22-25-20(26)19-12-18(23-24-19)16-7-9-17(21)10-8-16/h2-13H,1H3,(H,23,24)(H,25,26)/b14-11+,22-13-.
What are the key properties of 3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide has a molecular weight of 409.29 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6002219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).