4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-fluoroanilino)-4-pyridinyl]butan-2-one;4-[2-(4-fluoroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;1-[6-(4-fluoroanilino)-4-(3-oxobutyl)-2-pyridinyl]pyrazole-3-carbaldehyde

C57H53F5N12O5 — CID 157053486

About 4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-fluoroanilino)-4-pyridinyl]butan-2-one;4-[2-(4-fluoroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;1-[6-(4-fluoroanilino)-4-(3-oxobutyl)-2-pyridinyl]pyrazole-3-carbaldehyde

4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-fluoroanilino)-4-pyridinyl]butan-2-one;4-[2-(4-fluoroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;1-[6-(4-fluoroanilino)-4-(3-oxobutyl)-2-pyridinyl]pyrazole-3-carbaldehyde (PubChem CID 157053486) has the molecular formula C57H53F5N12O5 and a molecular weight of 1081.12 g/mol. Its IUPAC name is 4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-fluoroanilino)-4-pyridinyl]butan-2-one;4-[2-(4-fluoroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;1-[6-(4-fluoroanilino)-4-(3-oxobutyl)-2-pyridinyl]pyrazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-fluoroanilino)-4-pyridinyl]butan-2-one;4-[2-(4-fluoroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;1-[6-(4-fluoroanilino)-4-(3-oxobutyl)-2-pyridinyl]pyrazole-3-carbaldehyde
• PubChem CID: 157053486
• Molecular Formula: C57H53F5N12O5
• Molecular Weight: 1081.12 g/mol
• Exact Mass: 1080.42
• IUPAC Name: 4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-fluoroanilino)-4-pyridinyl]butan-2-one;4-[2-(4-fluoroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;1-[6-(4-fluoroanilino)-4-(3-oxobutyl)-2-pyridinyl]pyrazole-3-carbaldehyde
• SMILES: CC(=O)CCc1cc(Nc2ccc(F)cc2)nc(-n2ccc(C(F)F)n2)c1.CC(=O)CCc1cc(Nc2ccc(F)cc2)nc(-n2ccc(C=O)n2)c1.CC(=O)CCc1cc(Nc2ccc(F)cc2)nc(-n2ccc(CO)n2)c1
• InChI: InChI=1S/C19H17F3N4O.C19H19FN4O2.C19H17FN4O2/c1-12(27)2-3-13-10-17(23-15-6-4-14(20)5-7-15)24-18(11-13)26-9-8-16(25-26)19(21)22;2*1-13(26)2-3-14-10-18(21-16-6-4-15(20)5-7-16)22-19(11-14)24-9-8-17(12-25)23-24/h4-11,19H,2-3H2,1H3,(H,23,24);4-11,25H,2-3,12H2,1H3,(H,21,22);4-12H,2-3H2,1H3,(H,21,22)
• InChIKey: AAMBTEKTKQYDCW-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 216.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.12
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-fluoroanilino)-4-pyridinyl]butan-2-one;4-[2-(4-fluoroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;1-[6-(4-fluoroanilino)-4-(3-oxobutyl)-2-pyridinyl]pyrazole-3-carbaldehyde?

The IUPAC name of 4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-fluoroanilino)-4-pyridinyl]butan-2-one;4-[2-(4-fluoroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;1-[6-(4-fluoroanilino)-4-(3-oxobutyl)-2-pyridinyl]pyrazole-3-carbaldehyde (CID 157053486) is 4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-fluoroanilino)-4-pyridinyl]butan-2-one;4-[2-(4-fluoroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;1-[6-(4-fluoroanilino)-4-(3-oxobutyl)-2-pyridinyl]pyrazole-3-carbaldehyde.

What is the SMILES notation for 4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-fluoroanilino)-4-pyridinyl]butan-2-one;4-[2-(4-fluoroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;1-[6-(4-fluoroanilino)-4-(3-oxobutyl)-2-pyridinyl]pyrazole-3-carbaldehyde?

The canonical SMILES for 4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-fluoroanilino)-4-pyridinyl]butan-2-one;4-[2-(4-fluoroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;1-[6-(4-fluoroanilino)-4-(3-oxobutyl)-2-pyridinyl]pyrazole-3-carbaldehyde is CC(=O)CCc1cc(Nc2ccc(F)cc2)nc(-n2ccc(C(F)F)n2)c1.CC(=O)CCc1cc(Nc2ccc(F)cc2)nc(-n2ccc(C=O)n2)c1.CC(=O)CCc1cc(Nc2ccc(F)cc2)nc(-n2ccc(CO)n2)c1.

What is the InChIKey of 4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-fluoroanilino)-4-pyridinyl]butan-2-one;4-[2-(4-fluoroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;1-[6-(4-fluoroanilino)-4-(3-oxobutyl)-2-pyridinyl]pyrazole-3-carbaldehyde?

The InChIKey is AAMBTEKTKQYDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O.C19H19FN4O2.C19H17FN4O2/c1-12(27)2-3-13-10-17(23-15-6-4-14(20)5-7-15)24-18(11-13)26-9-8-16(25-26)19(21)22;2*1-13(26)2-3-14-10-18(21-16-6-4-15(20)5-7-16)22-19(11-14)24-9-8-17(12-25)23-24/h4-11,19H,2-3H2,1H3,(H,23,24);4-11,25H,2-3,12H2,1H3,(H,21,22);4-12H,2-3H2,1H3,(H,21,22).

What are the key properties of 4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-fluoroanilino)-4-pyridinyl]butan-2-one;4-[2-(4-fluoroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;1-[6-(4-fluoroanilino)-4-(3-oxobutyl)-2-pyridinyl]pyrazole-3-carbaldehyde?

4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-fluoroanilino)-4-pyridinyl]butan-2-one;4-[2-(4-fluoroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;1-[6-(4-fluoroanilino)-4-(3-oxobutyl)-2-pyridinyl]pyrazole-3-carbaldehyde has a molecular weight of 1081.12 g/mol, XLogP of 11.26, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(difluoromethyl)pyrazol-1-yl]-6-(4-fluoroanilino)-4-pyridinyl]butan-2-one;4-[2-(4-fluoroanilino)-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;1-[6-(4-fluoroanilino)-4-(3-oxobutyl)-2-pyridinyl]pyrazole-3-carbaldehyde is sourced from PubChem (CID 157053486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).