1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde

C20H15ClF2N4O2 — CID 174717757

IUPAC1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
SMILESO=CC1CN(C(=O)c2cc(-c3cccc(F)c3F)n(-c3cccc(Cl)c3)n2)CN1
InChIInChI=1S/C20H15ClF2N4O2/c21-12-3-1-4-14(7-12)27-18(15-5-2-6-16(22)19(15)23)8-17(25-27)20(29)26-9-13(10-28)24-11-26/h1-8,10,13,24H,9,11H2
InChIKeyNGVGDFFDFMNIOY-UHFFFAOYSA-N
MW416.82 g/mol
LogP3.04
Rot. Bonds4

About 1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde

1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde (PubChem CID 174717757) has the molecular formula C20H15ClF2N4O2 and a molecular weight of 416.82 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
PubChem CID174717757
Molecular FormulaC20H15ClF2N4O2
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
SMILESO=CC1CN(C(=O)c2cc(-c3cccc(F)c3F)n(-c3cccc(Cl)c3)n2)CN1
InChIInChI=1S/C20H15ClF2N4O2/c21-12-3-1-4-14(7-12)27-18(15-5-2-6-16(22)19(15)23)8-17(25-27)20(29)26-9-13(10-28)24-11-26/h1-8,10,13,24H,9,11H2
InChIKeyNGVGDFFDFMNIOY-UHFFFAOYSA-N
XLogP3.04
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.04
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-[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-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174625208
1-[1-(3-chloro-4-fluorophenyl)-5-(3-chloro-5-fluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 175269343
1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174610665
1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174610659
5-bromo-1-(3-chlorophenyl)-3-(2,3-difluorophenyl)pyrazole-4-carbaldehyde
CID 87406684
[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 86877598
1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid
CID 58277418
[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997379
[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119540653
1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 120512359

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
The IUPAC name of 1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde (CID 174717757) is 1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
The canonical SMILES for 1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde is O=CC1CN(C(=O)c2cc(-c3cccc(F)c3F)n(-c3cccc(Cl)c3)n2)CN1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
The InChIKey is NGVGDFFDFMNIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O2/c21-12-3-1-4-14(7-12)27-18(15-5-2-6-16(22)19(15)23)8-17(25-27)20(29)26-9-13(10-28)24-11-26/h1-8,10,13,24H,9,11H2.
What are the key properties of 1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde has a molecular weight of 416.82 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-5-(2,3-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde is sourced from PubChem (CID 174717757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).