(3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one

C19H13ClN4O3 — CID 47029662

IUPAC(3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)c([N+](=O)[O-])cc2/C1=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C19H13ClN4O3/c20-16-8-17-14(7-18(16)24(26)27)15(19(25)22-17)6-13-9-21-23(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,25)/b15-6-
InChIKeyNFBYRTZHQTXLJG-UUASQNMZSA-N
MW380.79 g/mol
LogP3.99
Rot. Bonds4

About (3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one

(3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one (PubChem CID 47029662) has the molecular formula C19H13ClN4O3 and a molecular weight of 380.79 g/mol. Its IUPAC name is (3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
PubChem CID47029662
Molecular FormulaC19H13ClN4O3
Molecular Weight380.79 g/mol
Exact Mass380.07
IUPAC Name(3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)c([N+](=O)[O-])cc2/C1=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C19H13ClN4O3/c20-16-8-17-14(7-18(16)24(26)27)15(19(25)22-17)6-13-9-21-23(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,25)/b15-6-
InChIKeyNFBYRTZHQTXLJG-UUASQNMZSA-N
XLogP3.99
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-6-chloro-3-[(4-fluorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43068039
(3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43071469
(3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
CID 43068024
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2357006
methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate
CID 43068023
(3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
CID 43071473
(3E)-5-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2688437
(3E)-6-chloro-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43068017
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
(3Z)-5-chloro-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one
CID 17404110
(3Z)-3-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-6-chloro-1H-indol-2-one
CID 2161039
(3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one
CID 58843060

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one (CID 47029662) is (3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one is O=C1Nc2cc(Cl)c([N+](=O)[O-])cc2/C1=C/c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one?
The InChIKey is NFBYRTZHQTXLJG-UUASQNMZSA-N. The full InChI is InChI=1S/C19H13ClN4O3/c20-16-8-17-14(7-18(16)24(26)27)15(19(25)22-17)6-13-9-21-23(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,25)/b15-6-.
What are the key properties of (3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one?
(3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one has a molecular weight of 380.79 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one is sourced from PubChem (CID 47029662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).