methyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate

C28H34N4O4 — CID 2809861

IUPACmethyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc(C(C)(C)C)nn2Cc2cccc(C)c2)ccc1N1CCOCC1
InChIInChI=1S/C28H34N4O4/c1-19-7-6-8-20(15-19)18-32-24(17-25(30-32)28(2,3)4)26(33)29-21-9-10-23(22(16-21)27(34)35-5)31-11-13-36-14-12-31/h6-10,15-17H,11-14,18H2,1-5H3,(H,29,33)
InChIKeyBABLNUYRHUZLPN-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.41
Rot. Bonds6

About methyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate

methyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate (PubChem CID 2809861) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is methyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate
PubChem CID2809861
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Namemethyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc(C(C)(C)C)nn2Cc2cccc(C)c2)ccc1N1CCOCC1
InChIInChI=1S/C28H34N4O4/c1-19-7-6-8-20(15-19)18-32-24(17-25(30-32)28(2,3)4)26(33)29-21-9-10-23(22(16-21)27(34)35-5)31-11-13-36-14-12-31/h6-10,15-17H,11-14,18H2,1-5H3,(H,29,33)
InChIKeyBABLNUYRHUZLPN-UHFFFAOYSA-N
XLogP4.41
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate?
The IUPAC name of methyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate (CID 2809861) is methyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate is COC(=O)c1cc(NC(=O)c2cc(C(C)(C)C)nn2Cc2cccc(C)c2)ccc1N1CCOCC1.
What is the InChIKey of methyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate?
The InChIKey is BABLNUYRHUZLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-19-7-6-8-20(15-19)18-32-24(17-25(30-32)28(2,3)4)26(33)29-21-9-10-23(22(16-21)27(34)35-5)31-11-13-36-14-12-31/h6-10,15-17H,11-14,18H2,1-5H3,(H,29,33).
What are the key properties of methyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate?
methyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate has a molecular weight of 490.60 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl]amino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 2809861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).