1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one

C26H24N4O2S — CID 97306133

IUPAC1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccc(OC)c1
InChIInChI=1S/C26H24N4O2S/c1-3-25(31)30-24(15-23(27-30)19-12-13-33-17-19)22-16-29(20-9-5-4-6-10-20)28-26(22)18-8-7-11-21(14-18)32-2/h4-14,16-17,24H,3,15H2,1-2H3/t24-/m0/s1
InChIKeyHCQVLYBBVPBARO-DEOSSOPVSA-N
MW456.57 g/mol
LogP5.70
Rot. Bonds6

About 1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one

1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 97306133) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID97306133
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccc(OC)c1
InChIInChI=1S/C26H24N4O2S/c1-3-25(31)30-24(15-23(27-30)19-12-13-33-17-19)22-16-29(20-9-5-4-6-10-20)28-26(22)18-8-7-11-21(14-18)32-2/h4-14,16-17,24H,3,15H2,1-2H3/t24-/m0/s1
InChIKeyHCQVLYBBVPBARO-DEOSSOPVSA-N
XLogP5.70
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone
CID 97352532
1-[(3S)-5-(4-methylphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 95277385
1-[(3S)-3-(3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 95277351
1-[(3R)-5-(3-hydroxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 40804337
1-[(3S)-5-(3-hydroxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 40804336
3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 146510925
4-[(3S)-3-(3-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 124888147
4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole
CID 99801629
3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 16805041
3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 175667401

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one (CID 97306133) is 1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccc(OC)c1.
What is the InChIKey of 1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is HCQVLYBBVPBARO-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-3-25(31)30-24(15-23(27-30)19-12-13-33-17-19)22-16-29(20-9-5-4-6-10-20)28-26(22)18-8-7-11-21(14-18)32-2/h4-14,16-17,24H,3,15H2,1-2H3/t24-/m0/s1.
What are the key properties of 1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one?
1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 456.57 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 97306133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).