N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide

C26H40N4O4 — CID 5136422

IUPACN-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide
SMILESCCCCCCC(=O)N(CCOC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1
InChIInChI=1S/C26H40N4O4/c1-7-8-9-10-11-25(32)29(16-17-33-5)19-24(31)27-23-18-22(26(2,3)4)28-30(23)20-12-14-21(34-6)15-13-20/h12-15,18H,7-11,16-17,19H2,1-6H3,(H,27,31)
InChIKeyIJCGEACILRBLDO-UHFFFAOYSA-N
MW472.63 g/mol
LogP4.56
Rot. Bonds13

About N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide

N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide (PubChem CID 5136422) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide
PubChem CID5136422
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC NameN-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide
SMILESCCCCCCC(=O)N(CCOC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1
InChIInChI=1S/C26H40N4O4/c1-7-8-9-10-11-25(32)29(16-17-33-5)19-24(31)27-23-18-22(26(2,3)4)28-30(23)20-12-14-21(34-6)15-13-20/h12-15,18H,7-11,16-17,19H2,1-6H3,(H,27,31)
InChIKeyIJCGEACILRBLDO-UHFFFAOYSA-N
XLogP4.56
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylpentanamide
CID 42733647
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yldecanamide
CID 4570795
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide
CID 3942086
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide
CID 1052225
N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide
CID 3891628
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]pentanamide
CID 46114373
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide
CID 42731921
N-butyl-4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 5217763
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide
CID 5040658
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide
CID 4214119
N-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 42731776
N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide
CID 3579116

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide (CID 5136422) is N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide is CCCCCCC(=O)N(CCOC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide?
The InChIKey is IJCGEACILRBLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O4/c1-7-8-9-10-11-25(32)29(16-17-33-5)19-24(31)27-23-18-22(26(2,3)4)28-30(23)20-12-14-21(34-6)15-13-20/h12-15,18H,7-11,16-17,19H2,1-6H3,(H,27,31).
What are the key properties of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide?
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide has a molecular weight of 472.63 g/mol, XLogP of 4.56, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide is sourced from PubChem (CID 5136422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).