1-tert-butyl-3-chloro-4-nitropyrazole

C7H10ClN3O2 — CID 153096400

IUPAC1-tert-butyl-3-chloro-4-nitropyrazole
SMILESCC(C)(C)n1cc([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C7H10ClN3O2/c1-7(2,3)10-4-5(11(12)13)6(8)9-10/h4H,1-3H3
InChIKeyVQEVLOVATSEFNS-UHFFFAOYSA-N
MW203.63 g/mol
LogP2.20
Rot. Bonds1

About 1-tert-butyl-3-chloro-4-nitropyrazole

1-tert-butyl-3-chloro-4-nitropyrazole (PubChem CID 153096400) has the molecular formula C7H10ClN3O2 and a molecular weight of 203.63 g/mol. Its IUPAC name is 1-tert-butyl-3-chloro-4-nitropyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-chloro-4-nitropyrazole
PubChem CID153096400
Molecular FormulaC7H10ClN3O2
Molecular Weight203.63 g/mol
Exact Mass203.05
IUPAC Name1-tert-butyl-3-chloro-4-nitropyrazole
SMILESCC(C)(C)n1cc([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C7H10ClN3O2/c1-7(2,3)10-4-5(11(12)13)6(8)9-10/h4H,1-3H3
InChIKeyVQEVLOVATSEFNS-UHFFFAOYSA-N
XLogP2.20
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 1-tert-butyl-4-nitropyrazole-3-carboxylate
CID 122515356
2-(1-methyl-4-nitropyrazol-3-yl)propan-2-amine
CID 130545255
1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole
CID 146378951
2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol
CID 90010688
2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide
CID 129266726
2-methyl-2-(4-nitro-3-propan-2-ylpyrazol-1-yl)propanoic acid
CID 170340909
3-(3-chloro-4-nitropyrazol-1-yl)-5-fluoropyridine
CID 67500211
1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole
CID 153449623
2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 133477506
1-methyl-4-nitropyrazole-3-carbonyl chloride
CID 19619555
(3-iodo-4-nitropyrazol-1-yl)phosphane
CID 177037965
1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine
CID 47464178

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-chloro-4-nitropyrazole?
The IUPAC name of 1-tert-butyl-3-chloro-4-nitropyrazole (CID 153096400) is 1-tert-butyl-3-chloro-4-nitropyrazole.
What is the SMILES notation for 1-tert-butyl-3-chloro-4-nitropyrazole?
The canonical SMILES for 1-tert-butyl-3-chloro-4-nitropyrazole is CC(C)(C)n1cc([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of 1-tert-butyl-3-chloro-4-nitropyrazole?
The InChIKey is VQEVLOVATSEFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O2/c1-7(2,3)10-4-5(11(12)13)6(8)9-10/h4H,1-3H3.
What are the key properties of 1-tert-butyl-3-chloro-4-nitropyrazole?
1-tert-butyl-3-chloro-4-nitropyrazole has a molecular weight of 203.63 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chloro-4-nitropyrazole is sourced from PubChem (CID 153096400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).