4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole

C16H17N3O2 — CID 58691501

IUPAC4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole
SMILESCn1ncc(C#CC(C)(C)C)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-16(2,3)10-9-12-11-17-18(4)15(12)13-7-5-6-8-14(13)19(20)21/h5-8,11H,1-4H3
InChIKeyQGRWYOXDDLEHDO-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.39
Rot. Bonds2

About 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole

4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole (PubChem CID 58691501) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole.

Molecular Properties

Compound Name4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole
PubChem CID58691501
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole
SMILESCn1ncc(C#CC(C)(C)C)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-16(2,3)10-9-12-11-17-18(4)15(12)13-7-5-6-8-14(13)19(20)21/h5-8,11H,1-4H3
InChIKeyQGRWYOXDDLEHDO-UHFFFAOYSA-N
XLogP3.39
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole?
The IUPAC name of 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole (CID 58691501) is 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole.
What is the SMILES notation for 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole?
The canonical SMILES for 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole is Cn1ncc(C#CC(C)(C)C)c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole?
The InChIKey is QGRWYOXDDLEHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-16(2,3)10-9-12-11-17-18(4)15(12)13-7-5-6-8-14(13)19(20)21/h5-8,11H,1-4H3.
What are the key properties of 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole?
4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole has a molecular weight of 283.33 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbut-1-ynyl)-1-methyl-5-(2-nitrophenyl)pyrazole is sourced from PubChem (CID 58691501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).