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

C19H13ClFN5O — CID 135576283

IUPAC(3Z)-3-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1H-indol-2-one
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C19H13ClFN5O/c1-11-15(18(20)26(25-11)13-8-6-12(21)7-9-13)10-22-24-17-14-4-2-3-5-16(14)23-19(17)27/h2-10H,1H3,(H,23,24,27)/b22-10+
InChIKeyBBRCUYSIPGBNHC-LSHDLFTRSA-N
MW381.80 g/mol
LogP3.75
Rot. Bonds3

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

(3Z)-3-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1H-indol-2-one (PubChem CID 135576283) has the molecular formula C19H13ClFN5O and a molecular weight of 381.80 g/mol. Its IUPAC name is (3Z)-3-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1H-indol-2-one
PubChem CID135576283
Molecular FormulaC19H13ClFN5O
Molecular Weight381.80 g/mol
Exact Mass381.08
IUPAC Name(3Z)-3-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1H-indol-2-one
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C19H13ClFN5O/c1-11-15(18(20)26(25-11)13-8-6-12(21)7-9-13)10-22-24-17-14-4-2-3-5-16(14)23-19(17)27/h2-10H,1H3,(H,23,24,27)/b22-10+
InChIKeyBBRCUYSIPGBNHC-LSHDLFTRSA-N
XLogP3.75
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.80
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1H-indol-2-one (CID 135576283) is (3Z)-3-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1H-indol-2-one is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/N=C1\C(=O)Nc2ccccc21.
What is the InChIKey of (3Z)-3-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1H-indol-2-one?
The InChIKey is BBRCUYSIPGBNHC-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H13ClFN5O/c1-11-15(18(20)26(25-11)13-8-6-12(21)7-9-13)10-22-24-17-14-4-2-3-5-16(14)23-19(17)27/h2-10H,1H3,(H,23,24,27)/b22-10+.
What are the key properties of (3Z)-3-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1H-indol-2-one?
(3Z)-3-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1H-indol-2-one has a molecular weight of 381.80 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1H-indol-2-one is sourced from PubChem (CID 135576283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).