methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate

C27H33N5O7 — CID 166042379

IUPACmethyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(-c2cnn(C)c2OCCC[C@@H](C)CNc2cc(C3OCCO3)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C27H33N5O7/c1-17(15-28-23-13-19(27-38-10-11-39-27)7-8-24(23)32(34)35)6-5-9-37-25-21(16-29-31(25)3)22-14-20(26(33)36-4)12-18(2)30-22/h7-8,12-14,16-17,27-28H,5-6,9-11,15H2,1-4H3/t17-/m1/s1
InChIKeyYPMLMJWEIGUPME-QGZVFWFLSA-N
MW539.59 g/mol
LogP4.44
Rot. Bonds12

About methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate

methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate (PubChem CID 166042379) has the molecular formula C27H33N5O7 and a molecular weight of 539.59 g/mol. Its IUPAC name is methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
PubChem CID166042379
Molecular FormulaC27H33N5O7
Molecular Weight539.59 g/mol
Exact Mass539.24
IUPAC Namemethyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(-c2cnn(C)c2OCCC[C@@H](C)CNc2cc(C3OCCO3)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C27H33N5O7/c1-17(15-28-23-13-19(27-38-10-11-39-27)7-8-24(23)32(34)35)6-5-9-37-25-21(16-29-31(25)3)22-14-20(26(33)36-4)12-18(2)30-22/h7-8,12-14,16-17,27-28H,5-6,9-11,15H2,1-4H3/t17-/m1/s1
InChIKeyYPMLMJWEIGUPME-QGZVFWFLSA-N
XLogP4.44
TPSA139.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate with MolForge

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Related Compounds

methyl 2-[5-[(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
CID 171735802
methyl 2-[5-[(5R)-6-(5-bromo-2-nitroanilino)-5-methylhexyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
CID 171735780
methyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
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methyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate
CID 176898612
methyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate
CID 175252826
methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate
CID 104577397
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
N-(2-methoxypropyl)-5-methyl-2-nitroaniline
CID 102698941
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
methyl 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate (CID 166042379) is methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate is COC(=O)c1cc(C)nc(-c2cnn(C)c2OCCC[C@@H](C)CNc2cc(C3OCCO3)ccc2[N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
The InChIKey is YPMLMJWEIGUPME-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H33N5O7/c1-17(15-28-23-13-19(27-38-10-11-39-27)7-8-24(23)32(34)35)6-5-9-37-25-21(16-29-31(25)3)22-14-20(26(33)36-4)12-18(2)30-22/h7-8,12-14,16-17,27-28H,5-6,9-11,15H2,1-4H3/t17-/m1/s1.
What are the key properties of methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate has a molecular weight of 539.59 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 166042379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).