(4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one

C21H18ClN3O2 — CID 135515483

IUPAC(4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one
SMILESCc1cc(C)c(/C=C2\C(=O)NN=C2c2cc(-c3ccc(Cl)cc3)oc2C)[nH]1
InChIInChI=1S/C21H18ClN3O2/c1-11-8-12(2)23-18(11)9-17-20(24-25-21(17)26)16-10-19(27-13(16)3)14-4-6-15(22)7-5-14/h4-10,23H,1-3H3,(H,25,26)/b17-9-
InChIKeyKHNHFTYQRGOHRH-MFOYZWKCSA-N
MW379.85 g/mol
LogP4.77
Rot. Bonds3

About (4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one

(4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one (PubChem CID 135515483) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is (4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one
PubChem CID135515483
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name(4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one
SMILESCc1cc(C)c(/C=C2\C(=O)NN=C2c2cc(-c3ccc(Cl)cc3)oc2C)[nH]1
InChIInChI=1S/C21H18ClN3O2/c1-11-8-12(2)23-18(11)9-17-20(24-25-21(17)26)16-10-19(27-13(16)3)14-4-6-15(22)7-5-14/h4-10,23H,1-3H3,(H,25,26)/b17-9-
InChIKeyKHNHFTYQRGOHRH-MFOYZWKCSA-N
XLogP4.77
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one?
The IUPAC name of (4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one (CID 135515483) is (4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one is Cc1cc(C)c(/C=C2\C(=O)NN=C2c2cc(-c3ccc(Cl)cc3)oc2C)[nH]1.
What is the InChIKey of (4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one?
The InChIKey is KHNHFTYQRGOHRH-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-11-8-12(2)23-18(11)9-17-20(24-25-21(17)26)16-10-19(27-13(16)3)14-4-6-15(22)7-5-14/h4-10,23H,1-3H3,(H,25,26)/b17-9-.
What are the key properties of (4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one?
(4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one has a molecular weight of 379.85 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-4-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 135515483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).