3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole

C14H17N3O2 — CID 154682928

IUPAC3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole
SMILESCn1nc(C(C)(C)C)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)13-9-12(16(4)15-13)10-6-5-7-11(8-10)17(18)19/h5-9H,1-4H3
InChIKeyJTXLUJFAUDMQFM-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.29
Rot. Bonds2

About 3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole

3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole (PubChem CID 154682928) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole
PubChem CID154682928
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole
SMILESCn1nc(C(C)(C)C)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)13-9-12(16(4)15-13)10-6-5-7-11(8-10)17(18)19/h5-9H,1-4H3
InChIKeyJTXLUJFAUDMQFM-UHFFFAOYSA-N
XLogP3.29
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.29
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

1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809
5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole
CID 154683142
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine
CID 80952591
2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine
CID 80951953
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698
3-methyl-2-methylidene-5-(3-nitrophenyl)-1H-benzimidazole
CID 10220993
CID 102158054
CID 102158054
2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol
CID 5180822
7-methyl-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]imidazole
CID 5028639

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole?
The IUPAC name of 3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole (CID 154682928) is 3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole.
What is the SMILES notation for 3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole?
The canonical SMILES for 3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole is Cn1nc(C(C)(C)C)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole?
The InChIKey is JTXLUJFAUDMQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)13-9-12(16(4)15-13)10-6-5-7-11(8-10)17(18)19/h5-9H,1-4H3.
What are the key properties of 3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole?
3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole has a molecular weight of 259.31 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole is sourced from PubChem (CID 154682928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).