N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine

C21H36F2N4O2 — CID 139451436

About N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine

N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine (PubChem CID 139451436) has the molecular formula C21H36F2N4O2 and a molecular weight of 414.54 g/mol. Its IUPAC name is N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine
• PubChem CID: 139451436
• Molecular Formula: C21H36F2N4O2
• Molecular Weight: 414.54 g/mol
• Exact Mass: 414.28
• IUPAC Name: N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine
• SMILES: CCOCC1(COCC)CCC(c2c(CNCCN)nn3c2CC(F)(F)C3)CC1
• InChI: InChI=1S/C21H36F2N4O2/c1-3-28-14-20(15-29-4-2)7-5-16(6-8-20)19-17(12-25-10-9-24)26-27-13-21(22,23)11-18(19)27/h16,25H,3-15,24H2,1-2H3
• InChIKey: INDFZIBFXVUIEH-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.54
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine?

The IUPAC name of N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine (CID 139451436) is N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine.

What is the SMILES notation for N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine?

The canonical SMILES for N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine is CCOCC1(COCC)CCC(c2c(CNCCN)nn3c2CC(F)(F)C3)CC1.

What is the InChIKey of N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine?

The InChIKey is INDFZIBFXVUIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2N4O2/c1-3-28-14-20(15-29-4-2)7-5-16(6-8-20)19-17(12-25-10-9-24)26-27-13-21(22,23)11-18(19)27/h16,25H,3-15,24H2,1-2H3.

What are the key properties of N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine?

N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine has a molecular weight of 414.54 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 139451436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).