[3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone

C27H28N4O4 — CID 121238439

IUPAC[3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCCOc1ccc(Nc2cc(Nc3ccc(OCC)cc3)n(C(=O)c3ccccc3OC)n2)cc1
InChIInChI=1S/C27H28N4O4/c1-4-34-21-14-10-19(11-15-21)28-25-18-26(29-20-12-16-22(17-13-20)35-5-2)31(30-25)27(32)23-8-6-7-9-24(23)33-3/h6-18,29H,4-5H2,1-3H3,(H,28,30)
InChIKeyHJIHTIKZULLBLG-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.86
Rot. Bonds10

About [3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone

[3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 121238439) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is [3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID121238439
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name[3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCCOc1ccc(Nc2cc(Nc3ccc(OCC)cc3)n(C(=O)c3ccccc3OC)n2)cc1
InChIInChI=1S/C27H28N4O4/c1-4-34-21-14-10-19(11-15-21)28-25-18-26(29-20-12-16-22(17-13-20)35-5-2)31(30-25)27(32)23-8-6-7-9-24(23)33-3/h6-18,29H,4-5H2,1-3H3,(H,28,30)
InChIKeyHJIHTIKZULLBLG-UHFFFAOYSA-N
XLogP5.86
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone
CID 121238403
N-(4-ethoxyphenyl)-6-(2-methoxyphenyl)pyridazin-3-amine
CID 6411207
1-(3,5-dianilinopyrazol-1-yl)butan-1-one
CID 121238385
N-[4-(4-ethoxyphenoxy)phenyl]-2-methoxybenzamide
CID 7925290
6-(4-ethoxyanilino)-N-[(2-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109157190
6-(4-ethoxyanilino)-N-(3-methoxyphenyl)pyridazine-3-carboxamide
CID 109129289
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930880
N-[6-[4-(diethylamino)anilino]-3-pyridinyl]-2-methoxybenzamide
CID 113020950
N-[6-(4-ethoxyanilino)-3-pyridinyl]acetamide
CID 113019659
1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878488
2-(4-ethoxyanilino)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 109172763
N-(3,4-dimethoxyphenyl)-6-(4-ethoxyanilino)pyridine-3-carboxamide
CID 109164154

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone (CID 121238439) is [3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone is CCOc1ccc(Nc2cc(Nc3ccc(OCC)cc3)n(C(=O)c3ccccc3OC)n2)cc1.
What is the InChIKey of [3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is HJIHTIKZULLBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-4-34-21-14-10-19(11-15-21)28-25-18-26(29-20-12-16-22(17-13-20)35-5-2)31(30-25)27(32)23-8-6-7-9-24(23)33-3/h6-18,29H,4-5H2,1-3H3,(H,28,30).
What are the key properties of [3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone?
[3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 472.55 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-ethoxyanilino)pyrazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 121238439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).