1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol

C15H18N4O4 — CID 111497101

IUPAC1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC1COc2ccccc2N1CC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H18N4O4/c1-11-10-23-15-5-3-2-4-14(15)18(11)9-13(20)8-17-7-12(6-16-17)19(21)22/h2-7,11,13,20H,8-10H2,1H3
InChIKeyRXVIIJRJOZHZRK-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.44
Rot. Bonds5

About 1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol

1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 111497101) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID111497101
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC1COc2ccccc2N1CC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H18N4O4/c1-11-10-23-15-5-3-2-4-14(15)18(11)9-13(20)8-17-7-12(6-16-17)19(21)22/h2-7,11,13,20H,8-10H2,1H3
InChIKeyRXVIIJRJOZHZRK-UHFFFAOYSA-N
XLogP1.44
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
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

(2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 98775320
1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111750633
(2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol
CID 95901109
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488278
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol
CID 111476644
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol
CID 66006120
(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 98773201
1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60900852

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 111497101) is 1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol is CC1COc2ccccc2N1CC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is RXVIIJRJOZHZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-11-10-23-15-5-3-2-4-14(15)18(11)9-13(20)8-17-7-12(6-16-17)19(21)22/h2-7,11,13,20H,8-10H2,1H3.
What are the key properties of 1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 318.33 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 111497101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).