N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide

C27H32Cl2N4O2 — CID 3550622

IUPACN-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide
SMILESCCC(C(=O)N(CC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C27H32Cl2N4O2/c1-6-20(18-11-9-8-10-12-18)26(35)32(7-2)17-25(34)30-24-16-23(27(3,4)5)31-33(24)19-13-14-21(28)22(29)15-19/h8-16,20H,6-7,17H2,1-5H3,(H,30,34)
InChIKeyHZVFORQXODNJHT-UHFFFAOYSA-N
MW515.49 g/mol
LogP6.46
Rot. Bonds8

About N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide

N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide (PubChem CID 3550622) has the molecular formula C27H32Cl2N4O2 and a molecular weight of 515.49 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide
PubChem CID3550622
Molecular FormulaC27H32Cl2N4O2
Molecular Weight515.49 g/mol
Exact Mass514.19
IUPAC NameN-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide
SMILESCCC(C(=O)N(CC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C27H32Cl2N4O2/c1-6-20(18-11-9-8-10-12-18)26(35)32(7-2)17-25(34)30-24-16-23(27(3,4)5)31-33(24)19-13-14-21(28)22(29)15-19/h8-16,20H,6-7,17H2,1-5H3,(H,30,34)
InChIKeyHZVFORQXODNJHT-UHFFFAOYSA-N
XLogP6.46
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4556601
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide
CID 4038583
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbutanamide
CID 42732791
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 42733461
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)propanamide
CID 42733455
2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 4012639
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide
CID 3309201
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide
CID 42732797
2-[benzyl-(2-methoxyacetyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 42734867
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-pentylpropanamide
CID 42734872
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 3884573
2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 4541018

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide (CID 3550622) is N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide is CCC(C(=O)N(CC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide?
The InChIKey is HZVFORQXODNJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O2/c1-6-20(18-11-9-8-10-12-18)26(35)32(7-2)17-25(34)30-24-16-23(27(3,4)5)31-33(24)19-13-14-21(28)22(29)15-19/h8-16,20H,6-7,17H2,1-5H3,(H,30,34).
What are the key properties of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide?
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide has a molecular weight of 515.49 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-2-phenylbutanamide is sourced from PubChem (CID 3550622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).