N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide

C27H42N4O2 — CID 3512177

IUPACN-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)CC(C)(C)C)c(C)c1
InChIInChI=1S/C27H42N4O2/c1-18(2)16-30(25(33)15-26(5,6)7)17-24(32)28-23-14-22(27(8,9)10)29-31(23)21-12-11-19(3)13-20(21)4/h11-14,18H,15-17H2,1-10H3,(H,28,32)
InChIKeyVMKDEWBRQRRRNJ-UHFFFAOYSA-N
MW454.66 g/mol
LogP5.65
Rot. Bonds7

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

N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide (PubChem CID 3512177) has the molecular formula C27H42N4O2 and a molecular weight of 454.66 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide
PubChem CID3512177
Molecular FormulaC27H42N4O2
Molecular Weight454.66 g/mol
Exact Mass454.33
IUPAC NameN-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)CC(C)(C)C)c(C)c1
InChIInChI=1S/C27H42N4O2/c1-18(2)16-30(25(33)15-26(5,6)7)17-24(32)28-23-14-22(27(8,9)10)29-31(23)21-12-11-19(3)13-20(21)4/h11-14,18H,15-17H2,1-10H3,(H,28,32)
InChIKeyVMKDEWBRQRRRNJ-UHFFFAOYSA-N
XLogP5.65
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3583996
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 3434063
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1056523
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4567186
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 1056420
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1056521
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3,3-dimethylbutanamide
CID 42735718
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide
CID 1056426
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3514436
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 42735655
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide
CID 42735691
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 1052060

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide (CID 3512177) is N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)CC(C)(C)C)c(C)c1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide?
The InChIKey is VMKDEWBRQRRRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O2/c1-18(2)16-30(25(33)15-26(5,6)7)17-24(32)28-23-14-22(27(8,9)10)29-31(23)21-12-11-19(3)13-20(21)4/h11-14,18H,15-17H2,1-10H3,(H,28,32).
What are the key properties of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide?
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide has a molecular weight of 454.66 g/mol, XLogP of 5.65, 7 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-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 3512177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).