1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole

C17H13N3O3 — CID 10267208

IUPAC1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole
SMILESO=[N+]([O-])c1ccc(-n2ncc3c2-c2ccccc2OCC3)cc1
InChIInChI=1S/C17H13N3O3/c21-20(22)14-7-5-13(6-8-14)19-17-12(11-18-19)9-10-23-16-4-2-1-3-15(16)17/h1-8,11H,9-10H2
InChIKeyCHCNXRQASMEJQW-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.38
Rot. Bonds2

About 1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole

1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole (PubChem CID 10267208) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole
PubChem CID10267208
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole
SMILESO=[N+]([O-])c1ccc(-n2ncc3c2-c2ccccc2OCC3)cc1
InChIInChI=1S/C17H13N3O3/c21-20(22)14-7-5-13(6-8-14)19-17-12(11-18-19)9-10-23-16-4-2-1-3-15(16)17/h1-8,11H,9-10H2
InChIKeyCHCNXRQASMEJQW-UHFFFAOYSA-N
XLogP3.38
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
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

N-[(Z)-2,3-dihydrochromen-4-ylideneamino]-4-nitroaniline
CID 101015123
5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole
CID 19935790
1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole
CID 121223861
(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46271886
(NE)-N-(6-nitro-2,3-dihydrochromen-4-ylidene)hydroxylamine
CID 88795265
5-(2-fluorophenyl)-1-(4-methylphenyl)-4-nitropyrazole
CID 102336731
4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole
CID 101463885
1-(3-bromophenyl)-2-(4-nitrophenyl)-4,5-dihydrobenzo[e]indazole
CID 27183373
[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218
11,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;11,25-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 161384789
(4-nitrophenyl)-phenyldiazene
CID 17222
1-(4-nitrophenyl)pyrido[2,3-b]indole
CID 67500864

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole?
The IUPAC name of 1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole (CID 10267208) is 1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole.
What is the SMILES notation for 1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole?
The canonical SMILES for 1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole is O=[N+]([O-])c1ccc(-n2ncc3c2-c2ccccc2OCC3)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole?
The InChIKey is CHCNXRQASMEJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-20(22)14-7-5-13(6-8-14)19-17-12(11-18-19)9-10-23-16-4-2-1-3-15(16)17/h1-8,11H,9-10H2.
What are the key properties of 1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole?
1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole has a molecular weight of 307.31 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole is sourced from PubChem (CID 10267208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).