2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C29H38F2N6O7 — CID 176997983

About 2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 176997983) has the molecular formula C29H38F2N6O7 and a molecular weight of 620.65 g/mol. Its IUPAC name is 2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: 2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 176997983
• Molecular Formula: C29H38F2N6O7
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.28
• IUPAC Name: 2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• SMILES: CC(F)(F)C(=O)O.CCn1nc(-c2cccc(O)c2C=O)cc1C=O.CNc1cc(C2CCC(OC(=O)NC(C)C)C2)[nH]n1
• InChI: InChI=1S/C13H22N4O2.C13H12N2O3.C3H4F2O2/c1-8(2)15-13(18)19-10-5-4-9(6-10)11-7-12(14-3)17-16-11;1-2-15-9(7-16)6-12(14-15)10-4-3-5-13(18)11(10)8-17;1-3(4,5)2(6)7/h7-10H,4-6H2,1-3H3,(H,15,18)(H2,14,16,17);3-8,18H,2H2,1H3;1H3,(H,6,7)
• InChIKey: KZJWOQWZWFBCKM-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 188.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The IUPAC name of 2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 176997983) is 2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

What is the SMILES notation for 2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The canonical SMILES for 2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(F)(F)C(=O)O.CCn1nc(-c2cccc(O)c2C=O)cc1C=O.CNc1cc(C2CCC(OC(=O)NC(C)C)C2)[nH]n1.

What is the InChIKey of 2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The InChIKey is KZJWOQWZWFBCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2.C13H12N2O3.C3H4F2O2/c1-8(2)15-13(18)19-10-5-4-9(6-10)11-7-12(14-3)17-16-11;1-2-15-9(7-16)6-12(14-15)10-4-3-5-13(18)11(10)8-17;1-3(4,5)2(6)7/h7-10H,4-6H2,1-3H3,(H,15,18)(H2,14,16,17);3-8,18H,2H2,1H3;1H3,(H,6,7).

What are the key properties of 2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 620.65 g/mol, XLogP of 4.85, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 176997983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).