2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

C20H16ClF2N5O4 — CID 19526947

About 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (PubChem CID 19526947) has the molecular formula C20H16ClF2N5O4 and a molecular weight of 463.83 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
• PubChem CID: 19526947
• Molecular Formula: C20H16ClF2N5O4
• Molecular Weight: 463.83 g/mol
• Exact Mass: 463.09
• IUPAC Name: 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
• SMILES: O=C(Cn1nc(C(F)F)c(Cl)c1C1CC1)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H16ClF2N5O4/c21-17-18(20(22)23)26-27(19(17)11-3-4-11)10-16(29)25-12-6-13(28(30)31)8-15(7-12)32-14-2-1-5-24-9-14/h1-2,5-9,11,20H,3-4,10H2,(H,25,29)
• InChIKey: CIKLWGAJNKDFHF-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.83
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?

The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (CID 19526947) is 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?

The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is O=C(Cn1nc(C(F)F)c(Cl)c1C1CC1)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1.

What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?

The InChIKey is CIKLWGAJNKDFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5O4/c21-17-18(20(22)23)26-27(19(17)11-3-4-11)10-16(29)25-12-6-13(28(30)31)8-15(7-12)32-14-2-1-5-24-9-14/h1-2,5-9,11,20H,3-4,10H2,(H,25,29).

What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?

2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 463.83 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 19526947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).