2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide

C12H12ClN5O3 — CID 103730947

IUPAC2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide
SMILESCC(C)n1cc(NC(=O)c2cc(Cl)ncc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H12ClN5O3/c1-7(2)17-6-8(4-15-17)16-12(19)9-3-11(13)14-5-10(9)18(20)21/h3-7H,1-2H3,(H,16,19)
InChIKeyNKBIWSNWGVWDAT-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.67
Rot. Bonds4

About 2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide

2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide (PubChem CID 103730947) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide
PubChem CID103730947
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC Name2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide
SMILESCC(C)n1cc(NC(=O)c2cc(Cl)ncc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H12ClN5O3/c1-7(2)17-6-8(4-15-17)16-12(19)9-3-11(13)14-5-10(9)18(20)21/h3-7H,1-2H3,(H,16,19)
InChIKeyNKBIWSNWGVWDAT-UHFFFAOYSA-N
XLogP2.67
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-chloro-5-nitro-N-pyridin-4-ylpyridine-4-carboxamide
CID 103730811
2-chloro-N-(4-cyanophenyl)-5-nitropyridine-4-carboxamide
CID 103732229
2-chloro-N-(3-chloro-4-fluorophenyl)-5-nitropyridine-4-carboxamide
CID 103730763
2-chloro-N-[(2S)-2-hydroxypropyl]-5-nitropyridine-4-carboxamide
CID 103885996
N-(3-bromo-4-fluorophenyl)-2-chloro-5-nitropyridine-4-carboxamide
CID 103734087
2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide
CID 113338565
N-butyl-2-chloro-5-nitropyridine-4-carboxamide
CID 103730741
2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide
CID 62902803
2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-nitropyridine-4-carboxamide
CID 114089801
2-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-5-nitropyridine-4-carboxamide
CID 103732129
5-amino-2,4-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)benzamide
CID 102705527
2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide
CID 113250953

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide (CID 103730947) is 2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide is CC(C)n1cc(NC(=O)c2cc(Cl)ncc2[N+](=O)[O-])cn1.
What is the InChIKey of 2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide?
The InChIKey is NKBIWSNWGVWDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c1-7(2)17-6-8(4-15-17)16-12(19)9-3-11(13)14-5-10(9)18(20)21/h3-7H,1-2H3,(H,16,19).
What are the key properties of 2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide?
2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide has a molecular weight of 309.71 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridine-4-carboxamide is sourced from PubChem (CID 103730947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).