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

C28H42N4O3 — CID 4648754

IUPACN-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)cyclohexanecarboxamide
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CCC(C)C)C(=O)C2CCCCC2)cc1
InChIInChI=1S/C28H42N4O3/c1-20(2)16-17-31(27(34)21-10-8-7-9-11-21)19-26(33)29-25-18-24(28(3,4)5)30-32(25)22-12-14-23(35-6)15-13-22/h12-15,18,20-21H,7-11,16-17,19H2,1-6H3,(H,29,33)
InChIKeyAVSMHCYOIOKNHS-UHFFFAOYSA-N
MW482.67 g/mol
LogP5.57
Rot. Bonds9

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

N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)cyclohexanecarboxamide (PubChem CID 4648754) has the molecular formula C28H42N4O3 and a molecular weight of 482.67 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)cyclohexanecarboxamide
PubChem CID4648754
Molecular FormulaC28H42N4O3
Molecular Weight482.67 g/mol
Exact Mass482.33
IUPAC NameN-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)cyclohexanecarboxamide
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CCC(C)C)C(=O)C2CCCCC2)cc1
InChIInChI=1S/C28H42N4O3/c1-20(2)16-17-31(27(34)21-10-8-7-9-11-21)19-26(33)29-25-18-24(28(3,4)5)30-32(25)22-12-14-23(35-6)15-13-22/h12-15,18,20-21H,7-11,16-17,19H2,1-6H3,(H,29,33)
InChIKeyAVSMHCYOIOKNHS-UHFFFAOYSA-N
XLogP5.57
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide
CID 5040658
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[ethylcarbamoyl(3-methylbutyl)amino]acetamide
CID 42734149
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 42734787
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(2-methylpropyl)propanamide
CID 42733618
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[cyclohexylcarbamoyl(methyl)amino]acetamide
CID 42734102
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylcyclohexanecarboxamide
CID 1067325
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 42734073
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 42733621
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylpropanamide
CID 42733620
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-[(2-chloroacetyl)-propylamino]acetamide
CID 1052225
2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 1052803

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)cyclohexanecarboxamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)cyclohexanecarboxamide (CID 4648754) is N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)cyclohexanecarboxamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)cyclohexanecarboxamide is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CCC(C)C)C(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)cyclohexanecarboxamide?
The InChIKey is AVSMHCYOIOKNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O3/c1-20(2)16-17-31(27(34)21-10-8-7-9-11-21)19-26(33)29-25-18-24(28(3,4)5)30-32(25)22-12-14-23(35-6)15-13-22/h12-15,18,20-21H,7-11,16-17,19H2,1-6H3,(H,29,33).
What are the key properties of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)cyclohexanecarboxamide?
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)cyclohexanecarboxamide has a molecular weight of 482.67 g/mol, XLogP of 5.57, 9 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-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)cyclohexanecarboxamide is sourced from PubChem (CID 4648754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).