3-chloro-N-[4-[[5-[2-(dimethylamino)ethyl]-1-methyl-3-oxo-2-phenylpyrazol-4-yl]amino]-2,2-dimethyl-4-oxobutyl]-6-ethoxy-4-fluorocyclohexa-1,5-diene-1-carboxamide

C29H39ClFN5O4 — CID 144906351

About 3-chloro-N-[4-[[5-[2-(dimethylamino)ethyl]-1-methyl-3-oxo-2-phenylpyrazol-4-yl]amino]-2,2-dimethyl-4-oxobutyl]-6-ethoxy-4-fluorocyclohexa-1,5-diene-1-carboxamide

3-chloro-N-[4-[[5-[2-(dimethylamino)ethyl]-1-methyl-3-oxo-2-phenylpyrazol-4-yl]amino]-2,2-dimethyl-4-oxobutyl]-6-ethoxy-4-fluorocyclohexa-1,5-diene-1-carboxamide (PubChem CID 144906351) has the molecular formula C29H39ClFN5O4 and a molecular weight of 576.11 g/mol. Its IUPAC name is 3-chloro-N-[4-[[5-[2-(dimethylamino)ethyl]-1-methyl-3-oxo-2-phenylpyrazol-4-yl]amino]-2,2-dimethyl-4-oxobutyl]-6-ethoxy-4-fluorocyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[[5-[2-(dimethylamino)ethyl]-1-methyl-3-oxo-2-phenylpyrazol-4-yl]amino]-2,2-dimethyl-4-oxobutyl]-6-ethoxy-4-fluorocyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 144906351
• Molecular Formula: C29H39ClFN5O4
• Molecular Weight: 576.11 g/mol
• Exact Mass: 575.27
• IUPAC Name: 3-chloro-N-[4-[[5-[2-(dimethylamino)ethyl]-1-methyl-3-oxo-2-phenylpyrazol-4-yl]amino]-2,2-dimethyl-4-oxobutyl]-6-ethoxy-4-fluorocyclohexa-1,5-diene-1-carboxamide
• SMILES: CCOC1=CC(F)C(Cl)C=C1C(=O)NCC(C)(C)CC(=O)Nc1c(CCN(C)C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C29H39ClFN5O4/c1-7-40-24-16-22(31)21(30)15-20(24)27(38)32-18-29(2,3)17-25(37)33-26-23(13-14-34(4)5)35(6)36(28(26)39)19-11-9-8-10-12-19/h8-12,15-16,21-22H,7,13-14,17-18H2,1-6H3,(H,32,38)(H,33,37)
• InChIKey: PHIHVURACOPWKT-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 97.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.11
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[[5-[2-(dimethylamino)ethyl]-1-methyl-3-oxo-2-phenylpyrazol-4-yl]amino]-2,2-dimethyl-4-oxobutyl]-6-ethoxy-4-fluorocyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of 3-chloro-N-[4-[[5-[2-(dimethylamino)ethyl]-1-methyl-3-oxo-2-phenylpyrazol-4-yl]amino]-2,2-dimethyl-4-oxobutyl]-6-ethoxy-4-fluorocyclohexa-1,5-diene-1-carboxamide (CID 144906351) is 3-chloro-N-[4-[[5-[2-(dimethylamino)ethyl]-1-methyl-3-oxo-2-phenylpyrazol-4-yl]amino]-2,2-dimethyl-4-oxobutyl]-6-ethoxy-4-fluorocyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for 3-chloro-N-[4-[[5-[2-(dimethylamino)ethyl]-1-methyl-3-oxo-2-phenylpyrazol-4-yl]amino]-2,2-dimethyl-4-oxobutyl]-6-ethoxy-4-fluorocyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for 3-chloro-N-[4-[[5-[2-(dimethylamino)ethyl]-1-methyl-3-oxo-2-phenylpyrazol-4-yl]amino]-2,2-dimethyl-4-oxobutyl]-6-ethoxy-4-fluorocyclohexa-1,5-diene-1-carboxamide is CCOC1=CC(F)C(Cl)C=C1C(=O)NCC(C)(C)CC(=O)Nc1c(CCN(C)C)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of 3-chloro-N-[4-[[5-[2-(dimethylamino)ethyl]-1-methyl-3-oxo-2-phenylpyrazol-4-yl]amino]-2,2-dimethyl-4-oxobutyl]-6-ethoxy-4-fluorocyclohexa-1,5-diene-1-carboxamide?

The InChIKey is PHIHVURACOPWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClFN5O4/c1-7-40-24-16-22(31)21(30)15-20(24)27(38)32-18-29(2,3)17-25(37)33-26-23(13-14-34(4)5)35(6)36(28(26)39)19-11-9-8-10-12-19/h8-12,15-16,21-22H,7,13-14,17-18H2,1-6H3,(H,32,38)(H,33,37).

What are the key properties of 3-chloro-N-[4-[[5-[2-(dimethylamino)ethyl]-1-methyl-3-oxo-2-phenylpyrazol-4-yl]amino]-2,2-dimethyl-4-oxobutyl]-6-ethoxy-4-fluorocyclohexa-1,5-diene-1-carboxamide?

3-chloro-N-[4-[[5-[2-(dimethylamino)ethyl]-1-methyl-3-oxo-2-phenylpyrazol-4-yl]amino]-2,2-dimethyl-4-oxobutyl]-6-ethoxy-4-fluorocyclohexa-1,5-diene-1-carboxamide has a molecular weight of 576.11 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-[[5-[2-(dimethylamino)ethyl]-1-methyl-3-oxo-2-phenylpyrazol-4-yl]amino]-2,2-dimethyl-4-oxobutyl]-6-ethoxy-4-fluorocyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144906351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).