N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide

C20H19N5O5 — CID 42730471

IUPACN-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H19N5O5/c1-20(2,3)17-12-18(21-19(26)13-4-6-15(7-5-13)24(27)28)23(22-17)14-8-10-16(11-9-14)25(29)30/h4-12H,1-3H3,(H,21,26)
InChIKeyRZRQPHLBLVAQEA-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.24
Rot. Bonds5

About N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide

N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide (PubChem CID 42730471) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide
PubChem CID42730471
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC NameN-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H19N5O5/c1-20(2,3)17-12-18(21-19(26)13-4-6-15(7-5-13)24(27)28)23(22-17)14-8-10-16(11-9-14)25(29)30/h4-12H,1-3H3,(H,21,26)
InChIKeyRZRQPHLBLVAQEA-UHFFFAOYSA-N
XLogP4.24
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide?
The IUPAC name of N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide (CID 42730471) is N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide is CC(C)(C)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide?
The InChIKey is RZRQPHLBLVAQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-20(2,3)17-12-18(21-19(26)13-4-6-15(7-5-13)24(27)28)23(22-17)14-8-10-16(11-9-14)25(29)30/h4-12H,1-3H3,(H,21,26).
What are the key properties of N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide?
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide has a molecular weight of 409.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide is sourced from PubChem (CID 42730471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).