3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide

C15H18N4O3 — CID 917452

IUPAC3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)Nc1ccccc1
InChIInChI=1S/C15H18N4O3/c1-15(2,3)13-11(19(21)22)12(18(4)17-13)14(20)16-10-8-6-5-7-9-10/h5-9H,1-4H3,(H,16,20)
InChIKeyZWHPUJKLSFCTBS-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.88
Rot. Bonds3

About 3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide

3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide (PubChem CID 917452) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide
PubChem CID917452
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)Nc1ccccc1
InChIInChI=1S/C15H18N4O3/c1-15(2,3)13-11(19(21)22)12(18(4)17-13)14(20)16-10-8-6-5-7-9-10/h5-9H,1-4H3,(H,16,20)
InChIKeyZWHPUJKLSFCTBS-UHFFFAOYSA-N
XLogP2.88
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide (CID 917452) is 3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)Nc1ccccc1.
What is the InChIKey of 3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide?
The InChIKey is ZWHPUJKLSFCTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-15(2,3)13-11(19(21)22)12(18(4)17-13)14(20)16-10-8-6-5-7-9-10/h5-9H,1-4H3,(H,16,20).
What are the key properties of 3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide?
3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 917452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).