N-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide

C10H6ClFN4O3 — CID 122185522

IUPACN-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C10H6ClFN4O3/c11-6-3-5(12)1-2-7(6)14-10(17)9-8(16(18)19)4-13-15-9/h1-4H,(H,13,15)(H,14,17)
InChIKeyUDNAAVJSACNZEC-UHFFFAOYSA-N
MW284.63 g/mol
LogP2.36
Rot. Bonds3

About N-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide

N-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 122185522) has the molecular formula C10H6ClFN4O3 and a molecular weight of 284.63 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID122185522
Molecular FormulaC10H6ClFN4O3
Molecular Weight284.63 g/mol
Exact Mass284.01
IUPAC NameN-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C10H6ClFN4O3/c11-6-3-5(12)1-2-7(6)14-10(17)9-8(16(18)19)4-13-15-9/h1-4H,(H,13,15)(H,14,17)
InChIKeyUDNAAVJSACNZEC-UHFFFAOYSA-N
XLogP2.36
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.63
LogP ≤ 52.36
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide (CID 122185522) is N-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide is O=C(Nc1ccc(F)cc1Cl)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is UDNAAVJSACNZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN4O3/c11-6-3-5(12)1-2-7(6)14-10(17)9-8(16(18)19)4-13-15-9/h1-4H,(H,13,15)(H,14,17).
What are the key properties of N-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide?
N-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 284.63 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 122185522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).