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

C35H48N4O4 — CID 155648604

IUPACN-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide
SMILESCCN(CC)c1ccc(C2=C(O)/C(=C3/C(=O)N(C(C)(C)C)N=C3CC3CCCC3)C2=O)c(NC(=O)CCC2CCCC2)c1
InChIInChI=1S/C35H48N4O4/c1-6-38(7-2)24-17-18-25(26(21-24)36-28(40)19-16-22-12-8-9-13-22)29-32(41)31(33(29)42)30-27(20-23-14-10-11-15-23)37-39(34(30)43)35(3,4)5/h17-18,21-23,41H,6-16,19-20H2,1-5H3,(H,36,40)/b31-30-
InChIKeyRPFPQMZNMMKDIZ-KTMFPKCZSA-N
MW588.79 g/mol
LogP7.17
Rot. Bonds10

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

N-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide (PubChem CID 155648604) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is N-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide.

Molecular Properties

Compound NameN-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide
PubChem CID155648604
Molecular FormulaC35H48N4O4
Molecular Weight588.79 g/mol
Exact Mass588.37
IUPAC NameN-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide
SMILESCCN(CC)c1ccc(C2=C(O)/C(=C3/C(=O)N(C(C)(C)C)N=C3CC3CCCC3)C2=O)c(NC(=O)CCC2CCCC2)c1
InChIInChI=1S/C35H48N4O4/c1-6-38(7-2)24-17-18-25(26(21-24)36-28(40)19-16-22-12-8-9-13-22)29-32(41)31(33(29)42)30-27(20-23-14-10-11-15-23)37-39(34(30)43)35(3,4)5/h17-18,21-23,41H,6-16,19-20H2,1-5H3,(H,36,40)/b31-30-
InChIKeyRPFPQMZNMMKDIZ-KTMFPKCZSA-N
XLogP7.17
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 57.17
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-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide?
The IUPAC name of N-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide (CID 155648604) is N-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide.
What is the SMILES notation for N-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide?
The canonical SMILES for N-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide is CCN(CC)c1ccc(C2=C(O)/C(=C3/C(=O)N(C(C)(C)C)N=C3CC3CCCC3)C2=O)c(NC(=O)CCC2CCCC2)c1.
What is the InChIKey of N-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide?
The InChIKey is RPFPQMZNMMKDIZ-KTMFPKCZSA-N. The full InChI is InChI=1S/C35H48N4O4/c1-6-38(7-2)24-17-18-25(26(21-24)36-28(40)19-16-22-12-8-9-13-22)29-32(41)31(33(29)42)30-27(20-23-14-10-11-15-23)37-39(34(30)43)35(3,4)5/h17-18,21-23,41H,6-16,19-20H2,1-5H3,(H,36,40)/b31-30-.
What are the key properties of N-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide?
N-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide has a molecular weight of 588.79 g/mol, XLogP of 7.17, 10 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-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide is sourced from PubChem (CID 155648604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).