N'-(4-chloro-1-methylpyrrole-2-carbonyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide

C19H16ClF2N5O2 — CID 47046902

About N'-(4-chloro-1-methylpyrrole-2-carbonyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide

N'-(4-chloro-1-methylpyrrole-2-carbonyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide (PubChem CID 47046902) has the molecular formula C19H16ClF2N5O2 and a molecular weight of 419.82 g/mol. Its IUPAC name is N'-(4-chloro-1-methylpyrrole-2-carbonyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide.

Molecular Properties

• Compound Name: N'-(4-chloro-1-methylpyrrole-2-carbonyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
• PubChem CID: 47046902
• Molecular Formula: C19H16ClF2N5O2
• Molecular Weight: 419.82 g/mol
• Exact Mass: 419.10
• IUPAC Name: N'-(4-chloro-1-methylpyrrole-2-carbonyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
• SMILES: Cn1cc(Cl)cc1C(=O)NNC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2
• InChI: InChI=1S/C19H16ClF2N5O2/c1-26-9-10(20)7-16(26)18(28)23-24-19(29)17-12-3-2-4-15(12)27(25-17)11-5-6-13(21)14(22)8-11/h5-9H,2-4H2,1H3,(H,23,28)(H,24,29)
• InChIKey: RYJZUCAUAXUHMJ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 80.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.82
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-1-methylpyrrole-2-carbonyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide?

The IUPAC name of N'-(4-chloro-1-methylpyrrole-2-carbonyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide (CID 47046902) is N'-(4-chloro-1-methylpyrrole-2-carbonyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide.

What is the SMILES notation for N'-(4-chloro-1-methylpyrrole-2-carbonyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide?

The canonical SMILES for N'-(4-chloro-1-methylpyrrole-2-carbonyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide is Cn1cc(Cl)cc1C(=O)NNC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2.

What is the InChIKey of N'-(4-chloro-1-methylpyrrole-2-carbonyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide?

The InChIKey is RYJZUCAUAXUHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N5O2/c1-26-9-10(20)7-16(26)18(28)23-24-19(29)17-12-3-2-4-15(12)27(25-17)11-5-6-13(21)14(22)8-11/h5-9H,2-4H2,1H3,(H,23,28)(H,24,29).

What are the key properties of N'-(4-chloro-1-methylpyrrole-2-carbonyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide?

N'-(4-chloro-1-methylpyrrole-2-carbonyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide has a molecular weight of 419.82 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-chloro-1-methylpyrrole-2-carbonyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide is sourced from PubChem (CID 47046902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).