N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide

C18H14BrClN4O — CID 5343142

IUPACN-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrClN4O/c1-11(12-2-6-14(19)7-3-12)21-24-18(25)17-10-16(22-23-17)13-4-8-15(20)9-5-13/h2-10H,1H3,(H,22,23)(H,24,25)/b21-11+
InChIKeyROIGMKHONFHWOX-SRZZPIQSSA-N
MW417.69 g/mol
LogP4.65
Rot. Bonds4

About N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide

N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 5343142) has the molecular formula C18H14BrClN4O and a molecular weight of 417.69 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID5343142
Molecular FormulaC18H14BrClN4O
Molecular Weight417.69 g/mol
Exact Mass416.00
IUPAC NameN-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrClN4O/c1-11(12-2-6-14(19)7-3-12)21-24-18(25)17-10-16(22-23-17)13-4-8-15(20)9-5-13/h2-10H,1H3,(H,22,23)(H,24,25)/b21-11+
InChIKeyROIGMKHONFHWOX-SRZZPIQSSA-N
XLogP4.65
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.69
LogP ≤ 54.65
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-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide
CID 1362119
N-[1-(4-bromophenyl)ethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 1184948
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6379565
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 6083366
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6116965
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135625926
3-(4-fluorophenyl)-N-[(Z)-1-phenylethylideneamino]-1H-pyrazole-5-carboxamide
CID 6143430
3-(4-fluorophenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6382712
3-(4-ethylphenyl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 136808343
3-(4-ethylphenyl)-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6044027
[4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 3524532
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide (CID 5343142) is N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide is C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1)c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is ROIGMKHONFHWOX-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H14BrClN4O/c1-11(12-2-6-14(19)7-3-12)21-24-18(25)17-10-16(22-23-17)13-4-8-15(20)9-5-13/h2-10H,1H3,(H,22,23)(H,24,25)/b21-11+.
What are the key properties of N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 417.69 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5343142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).