N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide

C33H39N5O4 — CID 173045490

IUPACN-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)c(C)c2NC(=O)C(=NO)c2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIInChI=1S/C33H39N5O4/c1-22-10-12-24(13-11-22)38-31(23(2)30(35-38)33(3,4)5)34-32(39)29(36-40)27-14-15-28(26-9-7-6-8-25(26)27)42-21-18-37-16-19-41-20-17-37/h6-15,40H,16-21H2,1-5H3,(H,34,39)
InChIKeyMETKAUILGHGXLG-UHFFFAOYSA-N
MW569.71 g/mol
LogP5.47
Rot. Bonds8

About N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide

N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide (PubChem CID 173045490) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide
PubChem CID173045490
Molecular FormulaC33H39N5O4
Molecular Weight569.71 g/mol
Exact Mass569.30
IUPAC NameN-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)c(C)c2NC(=O)C(=NO)c2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIInChI=1S/C33H39N5O4/c1-22-10-12-24(13-11-22)38-31(23(2)30(35-38)33(3,4)5)34-32(39)29(36-40)27-14-15-28(26-9-7-6-8-25(26)27)42-21-18-37-16-19-41-20-17-37/h6-15,40H,16-21H2,1-5H3,(H,34,39)
InChIKeyMETKAUILGHGXLG-UHFFFAOYSA-N
XLogP5.47
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide?
The IUPAC name of N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide (CID 173045490) is N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide.
What is the SMILES notation for N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide?
The canonical SMILES for N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide is Cc1ccc(-n2nc(C(C)(C)C)c(C)c2NC(=O)C(=NO)c2ccc(OCCN3CCOCC3)c3ccccc23)cc1.
What is the InChIKey of N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide?
The InChIKey is METKAUILGHGXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-22-10-12-24(13-11-22)38-31(23(2)30(35-38)33(3,4)5)34-32(39)29(36-40)27-14-15-28(26-9-7-6-8-25(26)27)42-21-18-37-16-19-41-20-17-37/h6-15,40H,16-21H2,1-5H3,(H,34,39).
What are the key properties of N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide?
N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide has a molecular weight of 569.71 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide is sourced from PubChem (CID 173045490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).