N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide

C38H48N4O4 — CID 167335099

IUPACN-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide
SMILESCCN(CC)c1ccc(C2=C(O)/C(=C3/C(=O)N(C(C)(C)C)N=C3CCC3CCCC3)C2=O)c(NC(=O)c2cc(C)c(C)cc2C)c1
InChIInChI=1S/C38H48N4O4/c1-9-41(10-2)26-16-17-27(30(21-26)39-36(45)28-20-23(4)22(3)19-24(28)5)31-34(43)33(35(31)44)32-29(18-15-25-13-11-12-14-25)40-42(37(32)46)38(6,7)8/h16-17,19-21,25,43H,9-15,18H2,1-8H3,(H,39,45)/b33-32-
InChIKeyZXJHBWVQYPXDCN-KARKAFJISA-N
MW624.83 g/mol
LogP7.83
Rot. Bonds9

About N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide

N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide (PubChem CID 167335099) has the molecular formula C38H48N4O4 and a molecular weight of 624.83 g/mol. Its IUPAC name is N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide
PubChem CID167335099
Molecular FormulaC38H48N4O4
Molecular Weight624.83 g/mol
Exact Mass624.37
IUPAC NameN-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide
SMILESCCN(CC)c1ccc(C2=C(O)/C(=C3/C(=O)N(C(C)(C)C)N=C3CCC3CCCC3)C2=O)c(NC(=O)c2cc(C)c(C)cc2C)c1
InChIInChI=1S/C38H48N4O4/c1-9-41(10-2)26-16-17-27(30(21-26)39-36(45)28-20-23(4)22(3)19-24(28)5)31-34(43)33(35(31)44)32-29(18-15-25-13-11-12-14-25)40-42(37(32)46)38(6,7)8/h16-17,19-21,25,43H,9-15,18H2,1-8H3,(H,39,45)/b33-32-
InChIKeyZXJHBWVQYPXDCN-KARKAFJISA-N
XLogP7.83
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.83
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide?
The IUPAC name of N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide (CID 167335099) is N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide.
What is the SMILES notation for N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide?
The canonical SMILES for N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide is CCN(CC)c1ccc(C2=C(O)/C(=C3/C(=O)N(C(C)(C)C)N=C3CCC3CCCC3)C2=O)c(NC(=O)c2cc(C)c(C)cc2C)c1.
What is the InChIKey of N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide?
The InChIKey is ZXJHBWVQYPXDCN-KARKAFJISA-N. The full InChI is InChI=1S/C38H48N4O4/c1-9-41(10-2)26-16-17-27(30(21-26)39-36(45)28-20-23(4)22(3)19-24(28)5)31-34(43)33(35(31)44)32-29(18-15-25-13-11-12-14-25)40-42(37(32)46)38(6,7)8/h16-17,19-21,25,43H,9-15,18H2,1-8H3,(H,39,45)/b33-32-.
What are the key properties of N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide?
N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide has a molecular weight of 624.83 g/mol, XLogP of 7.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide is sourced from PubChem (CID 167335099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).