[6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone

C16H11BrClN5O3 — CID 137462373

IUPAC[6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone
SMILESCc1[nH]nc(Nc2cc(Br)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H11BrClN5O3/c1-8-14(23(25)26)16(22-21-8)20-12-6-13(17)19-7-10(12)15(24)9-4-2-3-5-11(9)18/h2-7H,1H3,(H2,19,20,21,22)
InChIKeyVVCPOKXVLGFXQM-UHFFFAOYSA-N
MW436.65 g/mol
LogP4.41
Rot. Bonds5

About [6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone

[6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone (PubChem CID 137462373) has the molecular formula C16H11BrClN5O3 and a molecular weight of 436.65 g/mol. Its IUPAC name is [6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone
PubChem CID137462373
Molecular FormulaC16H11BrClN5O3
Molecular Weight436.65 g/mol
Exact Mass434.97
IUPAC Name[6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone
SMILESCc1[nH]nc(Nc2cc(Br)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H11BrClN5O3/c1-8-14(23(25)26)16(22-21-8)20-12-6-13(17)19-7-10(12)15(24)9-4-2-3-5-11(9)18/h2-7H,1H3,(H2,19,20,21,22)
InChIKeyVVCPOKXVLGFXQM-UHFFFAOYSA-N
XLogP4.41
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 54.41
H-Bond Donors ≤ 52
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

CID 11373520
CID 11373520
CID 11212324
CID 11212324
CID 59812239
CID 59812239
CID 135134784
CID 135134784
CID 135134882
CID 135134882
CID 135134883
CID 135134883
CID 137462371
CID 137462371
CID 137462378
CID 137462378
CID 137472969
CID 137472969
CID 137473078
CID 137473078
CID 137473108
CID 137473108
CID 137473178
CID 137473178

Frequently Asked Questions

What is the IUPAC name of [6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone?
The IUPAC name of [6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone (CID 137462373) is [6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone is Cc1[nH]nc(Nc2cc(Br)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of [6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone?
The InChIKey is VVCPOKXVLGFXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN5O3/c1-8-14(23(25)26)16(22-21-8)20-12-6-13(17)19-7-10(12)15(24)9-4-2-3-5-11(9)18/h2-7H,1H3,(H2,19,20,21,22).
What are the key properties of [6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone?
[6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone has a molecular weight of 436.65 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 137462373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).