3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole

C21H19F2N3O5 — CID 21106805

IUPAC3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole
SMILESO=[N+]([O-])c1ccc(Cn2ccc(-c3ccc(OC(F)F)c(OC4CCCO4)c3)n2)cc1
InChIInChI=1S/C21H19F2N3O5/c22-21(23)31-18-8-5-15(12-19(18)30-20-2-1-11-29-20)17-9-10-25(24-17)13-14-3-6-16(7-4-14)26(27)28/h3-10,12,20-21H,1-2,11,13H2
InChIKeyVGSKWTDRUOUSOL-UHFFFAOYSA-N
MW431.40 g/mol
LogP4.62
Rot. Bonds8

About 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole

3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole (PubChem CID 21106805) has the molecular formula C21H19F2N3O5 and a molecular weight of 431.40 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole
PubChem CID21106805
Molecular FormulaC21H19F2N3O5
Molecular Weight431.40 g/mol
Exact Mass431.13
IUPAC Name3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole
SMILESO=[N+]([O-])c1ccc(Cn2ccc(-c3ccc(OC(F)F)c(OC4CCCO4)c3)n2)cc1
InChIInChI=1S/C21H19F2N3O5/c22-21(23)31-18-8-5-15(12-19(18)30-20-2-1-11-29-20)17-9-10-25(24-17)13-14-3-6-16(7-4-14)26(27)28/h3-10,12,20-21H,1-2,11,13H2
InChIKeyVGSKWTDRUOUSOL-UHFFFAOYSA-N
XLogP4.62
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.62
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

3-(1,3-benzodioxol-5-yl)-1-(2-methylbenzyl)-1H-pyrazole
CID 1481697
2-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-1,2-oxazinane
CID 16189143
2-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}isoxazolidine
CID 16188938
3-(1,3-benzodioxol-5-yl)-1-(3-fluorobenzyl)-1H-pyrazole
CID 1481699
3-(1,3-benzodioxol-5-yl)-1-[4-(tert-butyl)benzyl]-1H-pyrazole
CID 1481718
N-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-N-methylethanamine
CID 70770286
3-(1,3-Benzodioxol-5-yl)-1-phenylpyrazole
CID 175879316
1-[(2,3-Difluorophenyl)methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)pyrazole
CID 11246762
1-[(2,3-Difluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)pyrazole
CID 11336466
3-[3-[(2,3-Difluorophenyl)methoxy]-4-methoxyphenyl]-1-[(2,3-difluorophenyl)methyl]pyrazole
CID 11476235
5-(3-Ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)-1h-pyrazole
CID 11609311
3-(3-Cyclopentyloxy-4-methoxyphenyl)-1-[(2,3-difluorophenyl)methyl]pyrazole
CID 11773534

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole?
The IUPAC name of 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole (CID 21106805) is 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole is O=[N+]([O-])c1ccc(Cn2ccc(-c3ccc(OC(F)F)c(OC4CCCO4)c3)n2)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole?
The InChIKey is VGSKWTDRUOUSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O5/c22-21(23)31-18-8-5-15(12-19(18)30-20-2-1-11-29-20)17-9-10-25(24-17)13-14-3-6-16(7-4-14)26(27)28/h3-10,12,20-21H,1-2,11,13H2.
What are the key properties of 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole?
3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole has a molecular weight of 431.40 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)phenyl]-1-[(4-nitrophenyl)methyl]pyrazole is sourced from PubChem (CID 21106805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).