N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide

C26H34N4O3 — CID 42740865

IUPACN-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)c2ccco2)c1C
InChIInChI=1S/C26H34N4O3/c1-17(2)15-29(25(32)21-12-9-13-33-21)16-24(31)27-23-14-22(26(5,6)7)28-30(23)20-11-8-10-18(3)19(20)4/h8-14,17H,15-16H2,1-7H3,(H,27,31)
InChIKeyNWJMDLXMZWKOAE-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.12
Rot. Bonds7

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

N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide (PubChem CID 42740865) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
PubChem CID42740865
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)c2ccco2)c1C
InChIInChI=1S/C26H34N4O3/c1-17(2)15-29(25(32)21-12-9-13-33-21)16-24(31)27-23-14-22(26(5,6)7)28-30(23)20-11-8-10-18(3)19(20)4/h8-14,17H,15-16H2,1-7H3,(H,27,31)
InChIKeyNWJMDLXMZWKOAE-UHFFFAOYSA-N
XLogP5.12
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 1056420
N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 1060824
4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3256656
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 42735368
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3514436
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3631284
(2R)-N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylpropanamide
CID 1060811
N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[dimethylcarbamoyl(propyl)amino]acetamide
CID 1062337
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4266555
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]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 1052060
2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 1062328

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide (CID 42740865) is N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)c2ccco2)c1C.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide?
The InChIKey is NWJMDLXMZWKOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-17(2)15-29(25(32)21-12-9-13-33-21)16-24(31)27-23-14-22(26(5,6)7)28-30(23)20-11-8-10-18(3)19(20)4/h8-14,17H,15-16H2,1-7H3,(H,27,31).
What are the key properties of N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide?
N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide is sourced from PubChem (CID 42740865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).