N-(2-chloro-4-fluorophenyl)-7-iodo-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide

C24H23ClFIN4O2 — CID 69194500

About N-(2-chloro-4-fluorophenyl)-7-iodo-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide

N-(2-chloro-4-fluorophenyl)-7-iodo-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide (PubChem CID 69194500) has the molecular formula C24H23ClFIN4O2 and a molecular weight of 580.83 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-7-iodo-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-fluorophenyl)-7-iodo-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide
• PubChem CID: 69194500
• Molecular Formula: C24H23ClFIN4O2
• Molecular Weight: 580.83 g/mol
• Exact Mass: 580.05
• IUPAC Name: N-(2-chloro-4-fluorophenyl)-7-iodo-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide
• SMILES: CC1(C)Oc2cc(I)ccc2-c2n[nH]c(C(=O)N(c3ccc(F)cc3Cl)N3CCCCC3)c21
• InChI: InChI=1S/C24H23ClFIN4O2/c1-24(2)20-21(16-8-7-15(27)13-19(16)33-24)28-29-22(20)23(32)31(30-10-4-3-5-11-30)18-9-6-14(26)12-17(18)25/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,28,29)
• InChIKey: BWNOAEOXBSKJFN-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.83
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-7-iodo-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide?

The IUPAC name of N-(2-chloro-4-fluorophenyl)-7-iodo-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide (CID 69194500) is N-(2-chloro-4-fluorophenyl)-7-iodo-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide.

What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-7-iodo-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide?

The canonical SMILES for N-(2-chloro-4-fluorophenyl)-7-iodo-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide is CC1(C)Oc2cc(I)ccc2-c2n[nH]c(C(=O)N(c3ccc(F)cc3Cl)N3CCCCC3)c21.

What is the InChIKey of N-(2-chloro-4-fluorophenyl)-7-iodo-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide?

The InChIKey is BWNOAEOXBSKJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFIN4O2/c1-24(2)20-21(16-8-7-15(27)13-19(16)33-24)28-29-22(20)23(32)31(30-10-4-3-5-11-30)18-9-6-14(26)12-17(18)25/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,28,29).

What are the key properties of N-(2-chloro-4-fluorophenyl)-7-iodo-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide?

N-(2-chloro-4-fluorophenyl)-7-iodo-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide has a molecular weight of 580.83 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-fluorophenyl)-7-iodo-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide is sourced from PubChem (CID 69194500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).