3-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide

C22H16N4O3 — CID 70690000

IUPAC3-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N4O3/c27-22(23-17-7-3-1-4-8-17)20-15-25(18-9-5-2-6-10-18)24-21(20)16-11-13-19(14-12-16)26(28)29/h1-15H,(H,23,27)
InChIKeyHRXLAHOJBWXZSD-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.70
Rot. Bonds5

About 3-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide

3-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide (PubChem CID 70690000) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide
PubChem CID70690000
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name3-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N4O3/c27-22(23-17-7-3-1-4-8-17)20-15-25(18-9-5-2-6-10-18)24-21(20)16-11-13-19(14-12-16)26(28)29/h1-15H,(H,23,27)
InChIKeyHRXLAHOJBWXZSD-UHFFFAOYSA-N
XLogP4.70
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.70
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-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide (CID 70690000) is 3-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide is O=C(Nc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide?
The InChIKey is HRXLAHOJBWXZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c27-22(23-17-7-3-1-4-8-17)20-15-25(18-9-5-2-6-10-18)24-21(20)16-11-13-19(14-12-16)26(28)29/h1-15H,(H,23,27).
What are the key properties of 3-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide?
3-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide has a molecular weight of 384.40 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-N,1-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 70690000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).