(3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one

C19H13ClFN3O — CID 2370070

IUPAC(3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C19H13ClFN3O/c1-11-15(10-16-14-4-2-3-5-17(14)22-19(16)25)18(20)24(23-11)13-8-6-12(21)7-9-13/h2-10H,1H3,(H,22,25)/b16-10-
InChIKeyIJCCCECHCMFWBK-YBEGLDIGSA-N
MW353.78 g/mol
LogP4.47
Rot. Bonds2

About (3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one

(3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one (PubChem CID 2370070) has the molecular formula C19H13ClFN3O and a molecular weight of 353.78 g/mol. Its IUPAC name is (3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one
PubChem CID2370070
Molecular FormulaC19H13ClFN3O
Molecular Weight353.78 g/mol
Exact Mass353.07
IUPAC Name(3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C19H13ClFN3O/c1-11-15(10-16-14-4-2-3-5-17(14)22-19(16)25)18(20)24(23-11)13-8-6-12(21)7-9-13/h2-10H,1H3,(H,22,25)/b16-10-
InChIKeyIJCCCECHCMFWBK-YBEGLDIGSA-N
XLogP4.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one (CID 2370070) is (3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C1\C(=O)Nc2ccccc21.
What is the InChIKey of (3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one?
The InChIKey is IJCCCECHCMFWBK-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H13ClFN3O/c1-11-15(10-16-14-4-2-3-5-17(14)22-19(16)25)18(20)24(23-11)13-8-6-12(21)7-9-13/h2-10H,1H3,(H,22,25)/b16-10-.
What are the key properties of (3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one?
(3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one has a molecular weight of 353.78 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 2370070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).