tert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate

C9H11F2N3O4 — CID 121374646

IUPACtert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc([N+](=O)[O-])nn1C(F)F
InChIInChI=1S/C9H11F2N3O4/c1-9(2,3)18-7(15)5-4-6(14(16)17)12-13(5)8(10)11/h4,8H,1-3H3
InChIKeyKDIOXCVVICZTRL-UHFFFAOYSA-N
MW263.20 g/mol
LogP2.14
Rot. Bonds3

About tert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate

tert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate (PubChem CID 121374646) has the molecular formula C9H11F2N3O4 and a molecular weight of 263.20 g/mol. Its IUPAC name is tert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate
PubChem CID121374646
Molecular FormulaC9H11F2N3O4
Molecular Weight263.20 g/mol
Exact Mass263.07
IUPAC Nametert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc([N+](=O)[O-])nn1C(F)F
InChIInChI=1S/C9H11F2N3O4/c1-9(2,3)18-7(15)5-4-6(14(16)17)12-13(5)8(10)11/h4,8H,1-3H3
InChIKeyKDIOXCVVICZTRL-UHFFFAOYSA-N
XLogP2.14
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 52.14
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-methyl-3-nitro-1H-pyrazole-5-carboxylic acid
CID 5200387
methyl 1-methyl-3-nitro-1H-pyrazole-5-carboxylate
CID 18916504
1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
CID 50896591
Tert-butyl 5-amino-2-(difluoromethyl)pyrazole-3-carboxylate
CID 117854531
ethyl 1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 121374545
[1-(2,2-Difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium
CID 145427977
Methyl 1-(2,2-difluoroethyl)-5-nitropyrazole-3-carboxylate
CID 145428066
methyl 1-(2,2-difluoroethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 146569735
ethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,4,4,4-pentafluoro-1-nitrobutan-2-yl)pyrazole-5-carboxylate
CID 163276675
Ethyl 1-(2-fluoroethyl)-3-nitropyrazole-5-carboxylate
CID 177950341
Ethyl 1-(3,3-difluoro-2-oxopropyl)-3-nitropyrazole-5-carboxylate
CID 178715933
Ethyl 1-[2-(1-fluorocyclopropyl)-2-oxoethyl]-3-nitropyrazole-5-carboxylate
CID 178716436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate?
The IUPAC name of tert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate (CID 121374646) is tert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate is CC(C)(C)OC(=O)c1cc([N+](=O)[O-])nn1C(F)F.
What is the InChIKey of tert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate?
The InChIKey is KDIOXCVVICZTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O4/c1-9(2,3)18-7(15)5-4-6(14(16)17)12-13(5)8(10)11/h4,8H,1-3H3.
What are the key properties of tert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate?
tert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate has a molecular weight of 263.20 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate is sourced from PubChem (CID 121374646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).