6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide

C30H39ClN4O4 — CID 160789915

IUPAC6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide
SMILES[2H]C([2H])([2H])n1c(CCN(C)C)c(NC(=O)CC(C)(C)CCC(=O)c2cc(Cl)ccc2OCC)c(=O)n1-c1ccccc1
InChIInChI=1S/C30H39ClN4O4/c1-7-39-26-14-13-21(31)19-23(26)25(36)15-17-30(2,3)20-27(37)32-28-24(16-18-33(4)5)34(6)35(29(28)38)22-11-9-8-10-12-22/h8-14,19H,7,15-18,20H2,1-6H3,(H,32,37)/i6D3
InChIKeySBRVQFHIVXHMFA-UNLAWSRZSA-N
MW558.14 g/mol
LogP5.35
Rot. Bonds14

About 6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide

6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide (PubChem CID 160789915) has the molecular formula C30H39ClN4O4 and a molecular weight of 558.14 g/mol. Its IUPAC name is 6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide.

Molecular Properties

Compound Name6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide
PubChem CID160789915
Molecular FormulaC30H39ClN4O4
Molecular Weight558.14 g/mol
Exact Mass557.28
IUPAC Name6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide
SMILES[2H]C([2H])([2H])n1c(CCN(C)C)c(NC(=O)CC(C)(C)CCC(=O)c2cc(Cl)ccc2OCC)c(=O)n1-c1ccccc1
InChIInChI=1S/C30H39ClN4O4/c1-7-39-26-14-13-21(31)19-23(26)25(36)15-17-30(2,3)20-27(37)32-28-24(16-18-33(4)5)34(6)35(29(28)38)22-11-9-8-10-12-22/h8-14,19H,7,15-18,20H2,1-6H3,(H,32,37)/i6D3
InChIKeySBRVQFHIVXHMFA-UNLAWSRZSA-N
XLogP5.35
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.14
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide?
The IUPAC name of 6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide (CID 160789915) is 6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide.
What is the SMILES notation for 6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide?
The canonical SMILES for 6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide is [2H]C([2H])([2H])n1c(CCN(C)C)c(NC(=O)CC(C)(C)CCC(=O)c2cc(Cl)ccc2OCC)c(=O)n1-c1ccccc1.
What is the InChIKey of 6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide?
The InChIKey is SBRVQFHIVXHMFA-UNLAWSRZSA-N. The full InChI is InChI=1S/C30H39ClN4O4/c1-7-39-26-14-13-21(31)19-23(26)25(36)15-17-30(2,3)20-27(37)32-28-24(16-18-33(4)5)34(6)35(29(28)38)22-11-9-8-10-12-22/h8-14,19H,7,15-18,20H2,1-6H3,(H,32,37)/i6D3.
What are the key properties of 6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide?
6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide has a molecular weight of 558.14 g/mol, XLogP of 5.35, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-ethoxyphenyl)-N-[3-[2-(dimethylamino)ethyl]-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]-3,3-dimethyl-6-oxohexanamide is sourced from PubChem (CID 160789915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).