N-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide

C29H27F2N5O3 — CID 42806443

IUPACN-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide
SMILESCCN(Cc1nn(-c2cccc(F)c2)c2c1CN(Cc1ccccc1F)CC2)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H27F2N5O3/c1-2-34(29(37)20-8-5-11-24(15-20)36(38)39)19-27-25-18-33(17-21-7-3-4-12-26(21)31)14-13-28(25)35(32-27)23-10-6-9-22(30)16-23/h3-12,15-16H,2,13-14,17-19H2,1H3
InChIKeyZHDJRQBSTFXDJU-UHFFFAOYSA-N
MW531.56 g/mol
LogP5.28
Rot. Bonds8

About N-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide

N-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide (PubChem CID 42806443) has the molecular formula C29H27F2N5O3 and a molecular weight of 531.56 g/mol. Its IUPAC name is N-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide
PubChem CID42806443
Molecular FormulaC29H27F2N5O3
Molecular Weight531.56 g/mol
Exact Mass531.21
IUPAC NameN-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide
SMILESCCN(Cc1nn(-c2cccc(F)c2)c2c1CN(Cc1ccccc1F)CC2)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H27F2N5O3/c1-2-34(29(37)20-8-5-11-24(15-20)36(38)39)19-27-25-18-33(17-21-7-3-4-12-26(21)31)14-13-28(25)35(32-27)23-10-6-9-22(30)16-23/h3-12,15-16H,2,13-14,17-19H2,1H3
InChIKeyZHDJRQBSTFXDJU-UHFFFAOYSA-N
XLogP5.28
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide (CID 42806443) is N-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide is CCN(Cc1nn(-c2cccc(F)c2)c2c1CN(Cc1ccccc1F)CC2)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide?
The InChIKey is ZHDJRQBSTFXDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O3/c1-2-34(29(37)20-8-5-11-24(15-20)36(38)39)19-27-25-18-33(17-21-7-3-4-12-26(21)31)14-13-28(25)35(32-27)23-10-6-9-22(30)16-23/h3-12,15-16H,2,13-14,17-19H2,1H3.
What are the key properties of N-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide?
N-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide has a molecular weight of 531.56 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[1-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 42806443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).