1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole

C14H11F2N5O2 — CID 99840086

IUPAC1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccn(-c2ccc(F)cc2F)n1
InChIInChI=1S/C14H11F2N5O2/c1-9-6-14(21(22)23)18-20(9)8-11-4-5-19(17-11)13-3-2-10(15)7-12(13)16/h2-7H,8H2,1H3
InChIKeyCCCWIZJRNMUGBX-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.61
Rot. Bonds4

About 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole

1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole (PubChem CID 99840086) has the molecular formula C14H11F2N5O2 and a molecular weight of 319.27 g/mol. Its IUPAC name is 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole.

Molecular Properties

Compound Name1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole
PubChem CID99840086
Molecular FormulaC14H11F2N5O2
Molecular Weight319.27 g/mol
Exact Mass319.09
IUPAC Name1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccn(-c2ccc(F)cc2F)n1
InChIInChI=1S/C14H11F2N5O2/c1-9-6-14(21(22)23)18-20(9)8-11-4-5-19(17-11)13-3-2-10(15)7-12(13)16/h2-7H,8H2,1H3
InChIKeyCCCWIZJRNMUGBX-UHFFFAOYSA-N
XLogP2.61
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-Nitrophenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 2809247
N-(2,4-difluorophenyl)-2-(3-nitro-1H-pyrazol-1-yl)acetamide
CID 671902
1-[1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
CID 46981257
3-nitro-1-phenyl-1H-pyrazole
CID 12581098
3-Nitro-1-(4-nitrophenyl)-1H-pyrazole
CID 50999946
N-(2,5-difluorophenyl)-2-(3-nitro-1H-pyrazol-1-yl)acetamide
CID 1259583
N-(3,4-difluorophenyl)-2-(3-nitro-1H-pyrazol-1-yl)acetamide
CID 1508252
2,3,5,6-tetrafluoro-4-(3-nitro-1H-pyrazol-1-yl)pyridine
CID 7354176
3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitro-1H-pyrazol-1-yl)methyl]-1H-pyrazole
CID 19587251
1-(4-Fluorophenyl)-3-nitropyrazole
CID 101882078
1-(3-Fluorophenyl)-3-nitropyrazole
CID 125478543
1-(3,5-Difluorophenyl)-3-nitropyrazole
CID 125478590

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole?
The IUPAC name of 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole (CID 99840086) is 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole.
What is the SMILES notation for 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole?
The canonical SMILES for 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole is Cc1cc([N+](=O)[O-])nn1Cc1ccn(-c2ccc(F)cc2F)n1.
What is the InChIKey of 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole?
The InChIKey is CCCWIZJRNMUGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N5O2/c1-9-6-14(21(22)23)18-20(9)8-11-4-5-19(17-11)13-3-2-10(15)7-12(13)16/h2-7H,8H2,1H3.
What are the key properties of 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole?
1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole has a molecular weight of 319.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-5-methyl-3-nitropyrazole is sourced from PubChem (CID 99840086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).