[3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C17H18N4O4 — CID 99825931

IUPAC[3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1CC(Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H18N4O4/c22-17(16-14-3-1-2-4-15(14)18-19-16)20-9-13(10-20)25-12-7-5-11(6-8-12)21(23)24/h5-8,13H,1-4,9-10H2,(H,18,19)
InChIKeyIWAWODUMUXXIQA-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.10
Rot. Bonds4

About [3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

[3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 99825931) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID99825931
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name[3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1CC(Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H18N4O4/c22-17(16-14-3-1-2-4-15(14)18-19-16)20-9-13(10-20)25-12-7-5-11(6-8-12)21(23)24/h5-8,13H,1-4,9-10H2,(H,18,19)
InChIKeyIWAWODUMUXXIQA-UHFFFAOYSA-N
XLogP2.10
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3-aminopyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 112708550
(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 75517412
[(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone
CID 99826015
(4-methoxyphenyl)-[(3S)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]methanone
CID 51492761
(3-hydroxypiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 110889660
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
[4-(4-chlorophenoxy)piperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 166316342
[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 72872300
1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 75489364
[4-(2-chlorophenoxy)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 70744636
3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 7694246
1-cyclopentyloxy-4-nitrobenzene
CID 19616619

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of [3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 99825931) is [3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for [3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is O=C(c1n[nH]c2c1CCCC2)N1CC(Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is IWAWODUMUXXIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c22-17(16-14-3-1-2-4-15(14)18-19-16)20-9-13(10-20)25-12-7-5-11(6-8-12)21(23)24/h5-8,13H,1-4,9-10H2,(H,18,19).
What are the key properties of [3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
[3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 342.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 99825931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).