1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone

C26H25N5O2S — CID 97352532

IUPAC1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone
SMILESO=C(CNCCO)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H25N5O2S/c32-13-12-27-16-25(33)31-24(15-23(28-31)20-11-14-34-18-20)22-17-30(21-9-5-2-6-10-21)29-26(22)19-7-3-1-4-8-19/h1-11,14,17-18,24,27,32H,12-13,15-16H2/t24-/m0/s1
InChIKeyPWTDNACJLACDIM-DEOSSOPVSA-N
MW471.59 g/mol
LogP3.86
Rot. Bonds8

About 1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone

1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone (PubChem CID 97352532) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone
PubChem CID97352532
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone
SMILESO=C(CNCCO)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H25N5O2S/c32-13-12-27-16-25(33)31-24(15-23(28-31)20-11-14-34-18-20)22-17-30(21-9-5-2-6-10-21)29-26(22)19-7-3-1-4-8-19/h1-11,14,17-18,24,27,32H,12-13,15-16H2/t24-/m0/s1
InChIKeyPWTDNACJLACDIM-DEOSSOPVSA-N
XLogP3.86
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 99801614
5-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 95637385
1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 97306133
1-[(3S)-5-(4-methylphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 95277385
(3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide
CID 95277368
1-[(3S)-3-(3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 95277351
4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1123665
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
(4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7155110
[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57392485
5-[(3S)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1410221
1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 118734057

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone?
The IUPAC name of 1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone (CID 97352532) is 1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone.
What is the SMILES notation for 1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone?
The canonical SMILES for 1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone is O=C(CNCCO)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone?
The InChIKey is PWTDNACJLACDIM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25N5O2S/c32-13-12-27-16-25(33)31-24(15-23(28-31)20-11-14-34-18-20)22-17-30(21-9-5-2-6-10-21)29-26(22)19-7-3-1-4-8-19/h1-11,14,17-18,24,27,32H,12-13,15-16H2/t24-/m0/s1.
What are the key properties of 1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone?
1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone has a molecular weight of 471.59 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone is sourced from PubChem (CID 97352532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).