4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole

C18H14FN3O3 — CID 118981911

IUPAC4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole
SMILESO=[N+]([O-])c1cccc(-c2cc(Cn3cc(F)cn3)cc3c2OCC3)c1
InChIInChI=1S/C18H14FN3O3/c19-15-9-20-21(11-15)10-12-6-14-4-5-25-18(14)17(7-12)13-2-1-3-16(8-13)22(23)24/h1-3,6-9,11H,4-5,10H2
InChIKeyGPWNNBPBQYRLMW-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.58
Rot. Bonds4

About 4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole

4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole (PubChem CID 118981911) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is 4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole.

Molecular Properties

Compound Name4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole
PubChem CID118981911
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC Name4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole
SMILESO=[N+]([O-])c1cccc(-c2cc(Cn3cc(F)cn3)cc3c2OCC3)c1
InChIInChI=1S/C18H14FN3O3/c19-15-9-20-21(11-15)10-12-6-14-4-5-25-18(14)17(7-12)13-2-1-3-16(8-13)22(23)24/h1-3,6-9,11H,4-5,10H2
InChIKeyGPWNNBPBQYRLMW-UHFFFAOYSA-N
XLogP3.58
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.58
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

(2,3-dihydro-1-benzofuran-5-ylmethyl){1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine
CID 45218213
1-[(2,3-Difluorophenyl)methyl]-5-[4-methoxy-3-(oxolan-2-yl)phenyl]pyrazole
CID 21106725
4-[[4-Methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58020322
5-[4-(2-Fluoro-4-nitrophenoxy)biphenyl-3-yl]-1-methyl-1H-pyrazole
CID 58042274
3-[2-[(2,6-Difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole
CID 58691554
methyl N-[[5-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-2-fluorophenyl]methyl]carbamate
CID 67151138
1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole
CID 70313864
1-[(2,3-difluorophenyl)methyl]-3-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole
CID 70327213
1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole
CID 70327219
4-Tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole
CID 71110601
1-Methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
CID 71285756
1-Methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole
CID 71285774

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole?
The IUPAC name of 4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole (CID 118981911) is 4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole.
What is the SMILES notation for 4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole?
The canonical SMILES for 4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole is O=[N+]([O-])c1cccc(-c2cc(Cn3cc(F)cn3)cc3c2OCC3)c1.
What is the InChIKey of 4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole?
The InChIKey is GPWNNBPBQYRLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c19-15-9-20-21(11-15)10-12-6-14-4-5-25-18(14)17(7-12)13-2-1-3-16(8-13)22(23)24/h1-3,6-9,11H,4-5,10H2.
What are the key properties of 4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole?
4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole has a molecular weight of 339.33 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole is sourced from PubChem (CID 118981911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).