1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde

C21H19FN4O3 — CID 174610659

IUPAC1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
SMILESCOc1ccccc1-n1nc(C(=O)N2CNC(C=O)C2)cc1-c1cccc(F)c1
InChIInChI=1S/C21H19FN4O3/c1-29-20-8-3-2-7-18(20)26-19(14-5-4-6-15(22)9-14)10-17(24-26)21(28)25-11-16(12-27)23-13-25/h2-10,12,16,23H,11,13H2,1H3
InChIKeyPPXCQTAAKPATLE-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.26
Rot. Bonds5

About 1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde

1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde (PubChem CID 174610659) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
PubChem CID174610659
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
SMILESCOc1ccccc1-n1nc(C(=O)N2CNC(C=O)C2)cc1-c1cccc(F)c1
InChIInChI=1S/C21H19FN4O3/c1-29-20-8-3-2-7-18(20)26-19(14-5-4-6-15(22)9-14)10-17(24-26)21(28)25-11-16(12-27)23-13-25/h2-10,12,16,23H,11,13H2,1H3
InChIKeyPPXCQTAAKPATLE-UHFFFAOYSA-N
XLogP2.26
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
The IUPAC name of 1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde (CID 174610659) is 1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde.
What is the SMILES notation for 1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
The canonical SMILES for 1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde is COc1ccccc1-n1nc(C(=O)N2CNC(C=O)C2)cc1-c1cccc(F)c1.
What is the InChIKey of 1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
The InChIKey is PPXCQTAAKPATLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-29-20-8-3-2-7-18(20)26-19(14-5-4-6-15(22)9-14)10-17(24-26)21(28)25-11-16(12-27)23-13-25/h2-10,12,16,23H,11,13H2,1H3.
What are the key properties of 1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde?
1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde has a molecular weight of 394.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluorophenyl)-1-(2-methoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde is sourced from PubChem (CID 174610659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).