(2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide

C25H38N4O2 — CID 7494997

IUPAC(2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide
SMILESCCCC[C@H](CC)C(=O)NCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C
InChIInChI=1S/C25H38N4O2/c1-8-10-11-19(9-2)24(31)26-16-23(30)27-22-15-21(25(5,6)7)28-29(22)20-13-12-17(3)14-18(20)4/h12-15,19H,8-11,16H2,1-7H3,(H,26,31)(H,27,30)/t19-/m0/s1
InChIKeyMPNIETWBFVQZAV-IBGZPJMESA-N
MW426.61 g/mol
LogP5.06
Rot. Bonds9

About (2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide

(2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide (PubChem CID 7494997) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is (2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide.

Molecular Properties

Compound Name(2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide
PubChem CID7494997
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name(2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide
SMILESCCCC[C@H](CC)C(=O)NCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C
InChIInChI=1S/C25H38N4O2/c1-8-10-11-19(9-2)24(31)26-16-23(30)27-22-15-21(25(5,6)7)28-29(22)20-13-12-17(3)14-18(20)4/h12-15,19H,8-11,16H2,1-7H3,(H,26,31)(H,27,30)/t19-/m0/s1
InChIKeyMPNIETWBFVQZAV-IBGZPJMESA-N
XLogP5.06
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide with MolForge

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Related Compounds

N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 42731321
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N,2-diethylhexanamide
CID 42732474
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]acetamide
CID 1062038
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]propanamide
CID 770939
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylpropanamide
CID 4682196
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 42732928
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 3512177
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 3434063
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 42733389
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide
CID 42730542
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 3965671
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3583996

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide?
The IUPAC name of (2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide (CID 7494997) is (2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide.
What is the SMILES notation for (2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide?
The canonical SMILES for (2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide is CCCC[C@H](CC)C(=O)NCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1C.
What is the InChIKey of (2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide?
The InChIKey is MPNIETWBFVQZAV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H38N4O2/c1-8-10-11-19(9-2)24(31)26-16-23(30)27-22-15-21(25(5,6)7)28-29(22)20-13-12-17(3)14-18(20)4/h12-15,19H,8-11,16H2,1-7H3,(H,26,31)(H,27,30)/t19-/m0/s1.
What are the key properties of (2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide?
(2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide has a molecular weight of 426.61 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-ethylhexanamide is sourced from PubChem (CID 7494997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).