(5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one

C20H17N5O3 — CID 5293385

IUPAC(5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccccn2)c2c1C(=O)/C(=C\Nc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C20H17N5O3/c1-13-19-17(24(23-13)18-4-2-3-11-21-18)10-5-14(20(19)26)12-22-15-6-8-16(9-7-15)25(27)28/h2-4,6-9,11-12,22H,5,10H2,1H3/b14-12-
InChIKeyCYLPFWSAQBRDMN-OWBHPGMISA-N
MW375.39 g/mol
LogP3.61
Rot. Bonds4

About (5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one

(5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one (PubChem CID 5293385) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is (5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name(5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one
PubChem CID5293385
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name(5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccccn2)c2c1C(=O)/C(=C\Nc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C20H17N5O3/c1-13-19-17(24(23-13)18-4-2-3-11-21-18)10-5-14(20(19)26)12-22-15-6-8-16(9-7-15)25(27)28/h2-4,6-9,11-12,22H,5,10H2,1H3/b14-12-
InChIKeyCYLPFWSAQBRDMN-OWBHPGMISA-N
XLogP3.61
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one?
The IUPAC name of (5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one (CID 5293385) is (5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one.
What is the SMILES notation for (5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one?
The canonical SMILES for (5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one is Cc1nn(-c2ccccn2)c2c1C(=O)/C(=C\Nc1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of (5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one?
The InChIKey is CYLPFWSAQBRDMN-OWBHPGMISA-N. The full InChI is InChI=1S/C20H17N5O3/c1-13-19-17(24(23-13)18-4-2-3-11-21-18)10-5-14(20(19)26)12-22-15-6-8-16(9-7-15)25(27)28/h2-4,6-9,11-12,22H,5,10H2,1H3/b14-12-.
What are the key properties of (5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one?
(5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one has a molecular weight of 375.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-[(4-nitroanilino)methylidene]-1-pyridin-2-yl-6,7-dihydroindazol-4-one is sourced from PubChem (CID 5293385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).