4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

C36H40N4O3 — CID 90704937

IUPAC4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCCCCN(CCCC)c1ccc(N2CCCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1
InChIInChI=1S/C36H40N4O3/c1-3-5-23-38(24-6-4-2)29-18-20-30(21-19-29)39-25-11-13-28-26-27(17-22-33(28)39)12-10-16-32-34(36(42)43)37-40(35(32)41)31-14-8-7-9-15-31/h7-9,12,14-22,26,37H,3-6,11,13,23-25H2,1-2H3,(H,42,43)
InChIKeyBCQCPALDOVISCX-UHFFFAOYSA-N
MW576.74 g/mol
LogP7.68
Rot. Bonds12

About 4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (PubChem CID 90704937) has the molecular formula C36H40N4O3 and a molecular weight of 576.74 g/mol. Its IUPAC name is 4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
PubChem CID90704937
Molecular FormulaC36H40N4O3
Molecular Weight576.74 g/mol
Exact Mass576.31
IUPAC Name4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCCCCN(CCCC)c1ccc(N2CCCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1
InChIInChI=1S/C36H40N4O3/c1-3-5-23-38(24-6-4-2)29-18-20-30(21-19-29)39-25-11-13-28-26-27(17-22-33(28)39)12-10-16-32-34(36(42)43)37-40(35(32)41)31-14-8-7-9-15-31/h7-9,12,14-22,26,37H,3-6,11,13,23-25H2,1-2H3,(H,42,43)
InChIKeyBCQCPALDOVISCX-UHFFFAOYSA-N
XLogP7.68
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (CID 90704937) is 4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is CCCCN(CCCC)c1ccc(N2CCCc3cc(C=C=Cc4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)ccc32)cc1.
What is the InChIKey of 4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is BCQCPALDOVISCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O3/c1-3-5-23-38(24-6-4-2)29-18-20-30(21-19-29)39-25-11-13-28-26-27(17-22-33(28)39)12-10-16-32-34(36(42)43)37-40(35(32)41)31-14-8-7-9-15-31/h7-9,12,14-22,26,37H,3-6,11,13,23-25H2,1-2H3,(H,42,43).
What are the key properties of 4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 576.74 g/mol, XLogP of 7.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 90704937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).