1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde

C20H16BrClN4O2 — CID 174625208

IUPAC1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
SMILESO=CC1CN(C(=O)c2cc(-c3cccc(Cl)c3)n(-c3cccc(Br)c3)n2)CN1
InChIInChI=1S/C20H16BrClN4O2/c21-14-4-2-6-17(8-14)26-19(13-3-1-5-15(22)7-13)9-18(24-26)20(28)25-10-16(11-27)23-12-25/h1-9,11,16,23H,10,12H2
InChIKeyNZRYCDFALSASFY-UHFFFAOYSA-N
MW459.73 g/mol
LogP3.53
Rot. Bonds4

About 1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde

1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde (PubChem CID 174625208) has the molecular formula C20H16BrClN4O2 and a molecular weight of 459.73 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
PubChem CID174625208
Molecular FormulaC20H16BrClN4O2
Molecular Weight459.73 g/mol
Exact Mass458.01
IUPAC Name1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
SMILESO=CC1CN(C(=O)c2cc(-c3cccc(Cl)c3)n(-c3cccc(Br)c3)n2)CN1
InChIInChI=1S/C20H16BrClN4O2/c21-14-4-2-6-17(8-14)26-19(13-3-1-5-15(22)7-13)9-18(24-26)20(28)25-10-16(11-27)23-12-25/h1-9,11,16,23H,10,12H2
InChIKeyNZRYCDFALSASFY-UHFFFAOYSA-N
XLogP3.53
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.73
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[5-(3-chloro-5-fluorophenyl)-1-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174610658
1-[1-(3-chlorophenyl)-5-(3,5-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174717759
1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174610665
1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174717757
1-[1-(3-chloro-4-fluorophenyl)-5-(3-chloro-5-fluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 175269343
1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174610659
1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid
CID 67153505
[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 86877598
[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997379
4-[5-(3-chlorophenyl)-3-(morpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
CID 155546386
1-(3-chlorophenyl)-5-[3-(methyliminomethyl)phenyl]pyrazole-3-carboxylic acid
CID 143863937
1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid
CID 58277418

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
The IUPAC name of 1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde (CID 174625208) is 1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde.
What is the SMILES notation for 1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
The canonical SMILES for 1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde is O=CC1CN(C(=O)c2cc(-c3cccc(Cl)c3)n(-c3cccc(Br)c3)n2)CN1.
What is the InChIKey of 1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
The InChIKey is NZRYCDFALSASFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN4O2/c21-14-4-2-6-17(8-14)26-19(13-3-1-5-15(22)7-13)9-18(24-26)20(28)25-10-16(11-27)23-12-25/h1-9,11,16,23H,10,12H2.
What are the key properties of 1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde has a molecular weight of 459.73 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde is sourced from PubChem (CID 174625208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).