2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione

C35H29N7O3 — CID 156777729

IUPAC2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1N1CCN(c2ccc(-n3cc(-c4ccc5c(c4)CCC5=NO)c(-c4ccncc4)n3)cc2)CC1
InChIInChI=1S/C35H29N7O3/c43-34-29-3-1-2-4-30(29)35(44)42(34)40-19-17-39(18-20-40)26-7-9-27(10-8-26)41-22-31(33(37-41)23-13-15-36-16-14-23)25-5-11-28-24(21-25)6-12-32(28)38-45/h1-5,7-11,13-16,21-22,45H,6,12,17-20H2
InChIKeyWRQOGFFRLBTALA-UHFFFAOYSA-N
MW595.66 g/mol
LogP5.06
Rot. Bonds5

About 2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione

2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 156777729) has the molecular formula C35H29N7O3 and a molecular weight of 595.66 g/mol. Its IUPAC name is 2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID156777729
Molecular FormulaC35H29N7O3
Molecular Weight595.66 g/mol
Exact Mass595.23
IUPAC Name2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1N1CCN(c2ccc(-n3cc(-c4ccc5c(c4)CCC5=NO)c(-c4ccncc4)n3)cc2)CC1
InChIInChI=1S/C35H29N7O3/c43-34-29-3-1-2-4-30(29)35(44)42(34)40-19-17-39(18-20-40)26-7-9-27(10-8-26)41-22-31(33(37-41)23-13-15-36-16-14-23)25-5-11-28-24(21-25)6-12-32(28)38-45/h1-5,7-11,13-16,21-22,45H,6,12,17-20H2
InChIKeyWRQOGFFRLBTALA-UHFFFAOYSA-N
XLogP5.06
TPSA107.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione (CID 156777729) is 2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1N1CCN(c2ccc(-n3cc(-c4ccc5c(c4)CCC5=NO)c(-c4ccncc4)n3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is WRQOGFFRLBTALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N7O3/c43-34-29-3-1-2-4-30(29)35(44)42(34)40-19-17-39(18-20-40)26-7-9-27(10-8-26)41-22-31(33(37-41)23-13-15-36-16-14-23)25-5-11-28-24(21-25)6-12-32(28)38-45/h1-5,7-11,13-16,21-22,45H,6,12,17-20H2.
What are the key properties of 2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione?
2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 595.66 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(1-hydroxyimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 156777729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).