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

C27H23ClN4O3 — CID 174610665

IUPAC1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
SMILESO=CC1CN(C(=O)c2cc(-c3cccc(OCc4ccccc4)c3)n(-c3cccc(Cl)c3)n2)CN1
InChIInChI=1S/C27H23ClN4O3/c28-21-9-5-10-23(13-21)32-26(14-25(30-32)27(34)31-15-22(16-33)29-18-31)20-8-4-11-24(12-20)35-17-19-6-2-1-3-7-19/h1-14,16,22,29H,15,17-18H2
InChIKeyGXECLRFRLXDBDY-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.34
Rot. Bonds7

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

1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde (PubChem CID 174610665) has the molecular formula C27H23ClN4O3 and a molecular weight of 486.96 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
PubChem CID174610665
Molecular FormulaC27H23ClN4O3
Molecular Weight486.96 g/mol
Exact Mass486.15
IUPAC Name1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
SMILESO=CC1CN(C(=O)c2cc(-c3cccc(OCc4ccccc4)c3)n(-c3cccc(Cl)c3)n2)CN1
InChIInChI=1S/C27H23ClN4O3/c28-21-9-5-10-23(13-21)32-26(14-25(30-32)27(34)31-15-22(16-33)29-18-31)20-8-4-11-24(12-20)35-17-19-6-2-1-3-7-19/h1-14,16,22,29H,15,17-18H2
InChIKeyGXECLRFRLXDBDY-UHFFFAOYSA-N
XLogP4.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174625208
1-[1-(3-chlorophenyl)-5-(3,5-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174717759
1-[5-(3-chloro-5-fluorophenyl)-1-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174610658
1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174717757
1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid
CID 67153505
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-(2-morpholin-4-ylethoxy)phenyl]pyrazole-3-carbonyl]imidazolidin-4-one
CID 58277368
1-[1-(3-chlorophenyl)-5-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-3-carbonyl]imidazolidin-4-one
CID 58277357
[1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone
CID 162600645
[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 86877598
[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119540653

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
The IUPAC name of 1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde (CID 174610665) is 1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
The canonical SMILES for 1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde is O=CC1CN(C(=O)c2cc(-c3cccc(OCc4ccccc4)c3)n(-c3cccc(Cl)c3)n2)CN1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
The InChIKey is GXECLRFRLXDBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3/c28-21-9-5-10-23(13-21)32-26(14-25(30-32)27(34)31-15-22(16-33)29-18-31)20-8-4-11-24(12-20)35-17-19-6-2-1-3-7-19/h1-14,16,22,29H,15,17-18H2.
What are the key properties of 1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde has a molecular weight of 486.96 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde is sourced from PubChem (CID 174610665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).