methyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate

C25H30BrN5O4 — CID 171735780

IUPACmethyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(-c2cnn(C)c2CCCC[C@@H](C)CNc2cc(Br)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C25H30BrN5O4/c1-16(14-27-22-13-19(26)9-10-24(22)31(33)34)7-5-6-8-23-20(15-28-30(23)3)21-12-18(25(32)35-4)11-17(2)29-21/h9-13,15-16,27H,5-8,14H2,1-4H3/t16-/m1/s1
InChIKeyJTFUBULZCPIALV-MRXNPFEDSA-N
MW544.45 g/mol
LogP5.71
Rot. Bonds11

About methyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate

methyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate (PubChem CID 171735780) has the molecular formula C25H30BrN5O4 and a molecular weight of 544.45 g/mol. Its IUPAC name is methyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
PubChem CID171735780
Molecular FormulaC25H30BrN5O4
Molecular Weight544.45 g/mol
Exact Mass543.15
IUPAC Namemethyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(-c2cnn(C)c2CCCC[C@@H](C)CNc2cc(Br)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C25H30BrN5O4/c1-16(14-27-22-13-19(26)9-10-24(22)31(33)34)7-5-6-8-23-20(15-28-30(23)3)21-12-18(25(32)35-4)11-17(2)29-21/h9-13,15-16,27H,5-8,14H2,1-4H3/t16-/m1/s1
InChIKeyJTFUBULZCPIALV-MRXNPFEDSA-N
XLogP5.71
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate (CID 171735780) is methyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate is COC(=O)c1cc(C)nc(-c2cnn(C)c2CCCC[C@@H](C)CNc2cc(Br)ccc2[N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
The InChIKey is JTFUBULZCPIALV-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H30BrN5O4/c1-16(14-27-22-13-19(26)9-10-24(22)31(33)34)7-5-6-8-23-20(15-28-30(23)3)21-12-18(25(32)35-4)11-17(2)29-21/h9-13,15-16,27H,5-8,14H2,1-4H3/t16-/m1/s1.
What are the key properties of methyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
methyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate has a molecular weight of 544.45 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 171735780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).