N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide

C26H33N5O3 — CID 1067272

IUPACN-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C)C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H33N5O3/c1-17-8-9-19(14-18(17)2)27-25(33)30(6)16-24(32)28-23-15-22(26(3,4)5)29-31(23)20-10-12-21(34-7)13-11-20/h8-15H,16H2,1-7H3,(H,27,33)(H,28,32)
InChIKeyVHIBGTMNVVCLKH-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.90
Rot. Bonds6

About N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide (PubChem CID 1067272) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide
PubChem CID1067272
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC NameN-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C)C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H33N5O3/c1-17-8-9-19(14-18(17)2)27-25(33)30(6)16-24(32)28-23-15-22(26(3,4)5)29-31(23)20-10-12-21(34-7)13-11-20/h8-15H,16H2,1-7H3,(H,27,33)(H,28,32)
InChIKeyVHIBGTMNVVCLKH-UHFFFAOYSA-N
XLogP4.90
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 3948788
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide
CID 42734114
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(methyl)amino]acetamide
CID 42734102
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)carbamoyl-ethylamino]acetamide
CID 42734079
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-methylbenzamide
CID 42733710
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-methylbenzamide
CID 42733712
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]pentanamide
CID 46114373
2-[benzyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 4652122
2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
CID 1056406
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylpentanamide
CID 42733647
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4650340
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methoxyphenyl)carbamoyl-propylamino]acetamide
CID 3458566

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide (CID 1067272) is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C)C(=O)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide?
The InChIKey is VHIBGTMNVVCLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-17-8-9-19(14-18(17)2)27-25(33)30(6)16-24(32)28-23-15-22(26(3,4)5)29-31(23)20-10-12-21(34-7)13-11-20/h8-15H,16H2,1-7H3,(H,27,33)(H,28,32).
What are the key properties of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide?
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide has a molecular weight of 463.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide is sourced from PubChem (CID 1067272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).