(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid

C45H43N7O9 — CID 160731996

IUPAC(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(O)O)cc2)C(=O)/C1=C/C=C/C1C(=O)N(c2ccc(C(=O)O)cc2)N=C1C.CC1=NN(c2ccc(C(O)O)cc2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C25H22N4O6.C20H21N3O3/c1-14-20(22(30)28(26-14)18-10-6-16(7-11-18)24(32)33)4-3-5-21-15(2)27-29(23(21)31)19-12-8-17(9-13-19)25(34)35;1-13-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(21-13)17-10-6-15(7-11-17)20(25)26/h3-13,20,25,34-35H,1-2H3,(H,32,33);4-12,20,25-26H,1-3H3/b4-3+,21-5+;18-12+
InChIKeyRULQPNYRAOZQRV-STVIEKEESA-N
MW825.88 g/mol
LogP5.15
Rot. Bonds10

About (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid

(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid (PubChem CID 160731996) has the molecular formula C45H43N7O9 and a molecular weight of 825.88 g/mol. Its IUPAC name is (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
PubChem CID160731996
Molecular FormulaC45H43N7O9
Molecular Weight825.88 g/mol
Exact Mass825.31
IUPAC Name(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(O)O)cc2)C(=O)/C1=C/C=C/C1C(=O)N(c2ccc(C(=O)O)cc2)N=C1C.CC1=NN(c2ccc(C(O)O)cc2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C25H22N4O6.C20H21N3O3/c1-14-20(22(30)28(26-14)18-10-6-16(7-11-18)24(32)33)4-3-5-21-15(2)27-29(23(21)31)19-12-8-17(9-13-19)25(34)35;1-13-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(21-13)17-10-6-15(7-11-17)20(25)26/h3-13,20,25,34-35H,1-2H3,(H,32,33);4-12,20,25-26H,1-3H3/b4-3+,21-5+;18-12+
InChIKeyRULQPNYRAOZQRV-STVIEKEESA-N
XLogP5.15
TPSA219.47 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.88
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
The IUPAC name of (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid (CID 160731996) is (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid.
What is the SMILES notation for (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
The canonical SMILES for (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(C(O)O)cc2)C(=O)/C1=C/C=C/C1C(=O)N(c2ccc(C(=O)O)cc2)N=C1C.CC1=NN(c2ccc(C(O)O)cc2)C(=O)/C1=C/c1ccc(N(C)C)cc1.
What is the InChIKey of (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
The InChIKey is RULQPNYRAOZQRV-STVIEKEESA-N. The full InChI is InChI=1S/C25H22N4O6.C20H21N3O3/c1-14-20(22(30)28(26-14)18-10-6-16(7-11-18)24(32)33)4-3-5-21-15(2)27-29(23(21)31)19-12-8-17(9-13-19)25(34)35;1-13-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(21-13)17-10-6-15(7-11-17)20(25)26/h3-13,20,25,34-35H,1-2H3,(H,32,33);4-12,20,25-26H,1-3H3/b4-3+,21-5+;18-12+.
What are the key properties of (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid has a molecular weight of 825.88 g/mol, XLogP of 5.15, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 160731996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).