1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone

C24H25N5O5 — CID 2828281

IUPAC1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone
SMILESCCCN1CC(=Cc2cccc([N+](=O)[O-])c2)C2=NN(C(C)=O)C(c3cccc([N+](=O)[O-])c3)C2C1
InChIInChI=1S/C24H25N5O5/c1-3-10-26-14-19(11-17-6-4-8-20(12-17)28(31)32)23-22(15-26)24(27(25-23)16(2)30)18-7-5-9-21(13-18)29(33)34/h4-9,11-13,22,24H,3,10,14-15H2,1-2H3
InChIKeyIQEVABMKEFLFJY-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.19
Rot. Bonds6

About 1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone

1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone (PubChem CID 2828281) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone
PubChem CID2828281
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone
SMILESCCCN1CC(=Cc2cccc([N+](=O)[O-])c2)C2=NN(C(C)=O)C(c3cccc([N+](=O)[O-])c3)C2C1
InChIInChI=1S/C24H25N5O5/c1-3-10-26-14-19(11-17-6-4-8-20(12-17)28(31)32)23-22(15-26)24(27(25-23)16(2)30)18-7-5-9-21(13-18)29(33)34/h4-9,11-13,22,24H,3,10,14-15H2,1-2H3
InChIKeyIQEVABMKEFLFJY-UHFFFAOYSA-N
XLogP4.19
TPSA122.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

[(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 51668950
[(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone
CID 40737895
2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 4108143
1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
CID 98393824
N-(4-chlorophenyl)-3-[(7Z)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide
CID 6156085
(7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 90668466
1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 3668911
(E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 98391538
[(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone
CID 92833229
[(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone
CID 97029755
[3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone
CID 3446619
ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134280

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone?
The IUPAC name of 1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone (CID 2828281) is 1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone.
What is the SMILES notation for 1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone?
The canonical SMILES for 1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone is CCCN1CC(=Cc2cccc([N+](=O)[O-])c2)C2=NN(C(C)=O)C(c3cccc([N+](=O)[O-])c3)C2C1.
What is the InChIKey of 1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone?
The InChIKey is IQEVABMKEFLFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-3-10-26-14-19(11-17-6-4-8-20(12-17)28(31)32)23-22(15-26)24(27(25-23)16(2)30)18-7-5-9-21(13-18)29(33)34/h4-9,11-13,22,24H,3,10,14-15H2,1-2H3.
What are the key properties of 1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone?
1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone has a molecular weight of 463.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone is sourced from PubChem (CID 2828281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).