[5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone

C31H31FN4O4S — CID 59463227

IUPAC[5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone
SMILESCN(C)CCOCc1ccccc1-c1ccc(C(=O)N2N=C(c3cncc(CO)c3)CC2c2c(O)cccc2F)s1
InChIInChI=1S/C31H31FN4O4S/c1-35(2)12-13-40-19-21-6-3-4-7-23(21)28-10-11-29(41-28)31(39)36-26(30-24(32)8-5-9-27(30)38)15-25(34-36)22-14-20(18-37)16-33-17-22/h3-11,14,16-17,26,37-38H,12-13,15,18-19H2,1-2H3
InChIKeyUOOBWUZYANTTQQ-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.22
Rot. Bonds10

About [5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone

[5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 59463227) has the molecular formula C31H31FN4O4S and a molecular weight of 574.68 g/mol. Its IUPAC name is [5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone
PubChem CID59463227
Molecular FormulaC31H31FN4O4S
Molecular Weight574.68 g/mol
Exact Mass574.21
IUPAC Name[5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone
SMILESCN(C)CCOCc1ccccc1-c1ccc(C(=O)N2N=C(c3cncc(CO)c3)CC2c2c(O)cccc2F)s1
InChIInChI=1S/C31H31FN4O4S/c1-35(2)12-13-40-19-21-6-3-4-7-23(21)28-10-11-29(41-28)31(39)36-26(30-24(32)8-5-9-27(30)38)15-25(34-36)22-14-20(18-37)16-33-17-22/h3-11,14,16-17,26,37-38H,12-13,15,18-19H2,1-2H3
InChIKeyUOOBWUZYANTTQQ-UHFFFAOYSA-N
XLogP5.22
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone (CID 59463227) is [5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone is CN(C)CCOCc1ccccc1-c1ccc(C(=O)N2N=C(c3cncc(CO)c3)CC2c2c(O)cccc2F)s1.
What is the InChIKey of [5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is UOOBWUZYANTTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O4S/c1-35(2)12-13-40-19-21-6-3-4-7-23(21)28-10-11-29(41-28)31(39)36-26(30-24(32)8-5-9-27(30)38)15-25(34-36)22-14-20(18-37)16-33-17-22/h3-11,14,16-17,26,37-38H,12-13,15,18-19H2,1-2H3.
What are the key properties of [5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone?
[5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 574.68 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 59463227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).