N-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide

C9H6ClN5O3 — CID 903911

IUPACN-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cccnc1Cl)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClN5O3/c10-8-5(2-1-3-11-8)13-9(16)7-6(15(17)18)4-12-14-7/h1-4H,(H,12,14)(H,13,16)
InChIKeyKYGUEQAGLWDNTR-UHFFFAOYSA-N
MW267.63 g/mol
LogP1.62
Rot. Bonds3

About N-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide

N-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 903911) has the molecular formula C9H6ClN5O3 and a molecular weight of 267.63 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID903911
Molecular FormulaC9H6ClN5O3
Molecular Weight267.63 g/mol
Exact Mass267.02
IUPAC NameN-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cccnc1Cl)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClN5O3/c10-8-5(2-1-3-11-8)13-9(16)7-6(15(17)18)4-12-14-7/h1-4H,(H,12,14)(H,13,16)
InChIKeyKYGUEQAGLWDNTR-UHFFFAOYSA-N
XLogP1.62
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.63
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-hydroxyphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 75436462
4-chloro-N-(2-chloro-3-pyridinyl)-3,5-dinitrobenzamide
CID 4549997
2-chloro-N-(2-chloro-3-pyridinyl)-3-nitrobenzamide
CID 115930967
3-chloro-N-(2-chloro-3-pyridinyl)-4-nitrobenzamide
CID 821596
N-(2-chloro-3-pyridinyl)-4-fluoro-3-nitrobenzamide
CID 60714349
N-(2-amino-4-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 20784983
N'-(2-chloro-3-pyridinyl)-N-(4-nitrophenyl)oxamide
CID 108513126
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479673
2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)pyridine-3-carboxamide
CID 17102197
N-(2-chloro-3-pyridinyl)-2-(methylamino)benzamide
CID 61375906
N-(6-imidazol-1-yl-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 75436161
1-methyl-N-[3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 19479707

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide (CID 903911) is N-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide is O=C(Nc1cccnc1Cl)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of N-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is KYGUEQAGLWDNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN5O3/c10-8-5(2-1-3-11-8)13-9(16)7-6(15(17)18)4-12-14-7/h1-4H,(H,12,14)(H,13,16).
What are the key properties of N-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide?
N-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 267.63 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 903911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).