acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide

C33H44FN7O2 — CID 142337312

About acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide

acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide (PubChem CID 142337312) has the molecular formula C33H44FN7O2 and a molecular weight of 589.76 g/mol. Its IUPAC name is acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide.

Molecular Properties

• Compound Name: acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide
• PubChem CID: 142337312
• Molecular Formula: C33H44FN7O2
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.35
• IUPAC Name: acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide
• SMILES: C#C.CCc1ccc(F)cc1.CNc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1.COCCN1CCC(NC=O)C1
• InChI: InChI=1S/C15H17N5.C8H9F.C8H16N2O2.C2H2/c1-11-14(12-9-17-19(3)10-12)18-20(15(11)16-2)13-7-5-4-6-8-13;1-2-7-3-5-8(9)6-4-7;1-12-5-4-10-3-2-8(6-10)9-7-11;1-2/h4-10,16H,1-3H3;3-6H,2H2,1H3;7-8H,2-6H2,1H3,(H,9,11);1-2H
• InChIKey: JEMSAJBSHQDAFM-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 89.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide?

The IUPAC name of acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide (CID 142337312) is acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide.

What is the SMILES notation for acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide?

The canonical SMILES for acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide is C#C.CCc1ccc(F)cc1.CNc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1.COCCN1CCC(NC=O)C1.

What is the InChIKey of acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide?

The InChIKey is JEMSAJBSHQDAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5.C8H9F.C8H16N2O2.C2H2/c1-11-14(12-9-17-19(3)10-12)18-20(15(11)16-2)13-7-5-4-6-8-13;1-2-7-3-5-8(9)6-4-7;1-12-5-4-10-3-2-8(6-10)9-7-11;1-2/h4-10,16H,1-3H3;3-6H,2H2,1H3;7-8H,2-6H2,1H3,(H,9,11);1-2H.

What are the key properties of acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide?

acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide has a molecular weight of 589.76 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide is sourced from PubChem (CID 142337312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).