1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone

C22H18N4O2S — CID 8934404

IUPAC1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccco2)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H18N4O2S/c1-15(27)26-19(13-18(23-26)20-9-5-11-28-20)17-14-25(16-7-3-2-4-8-16)24-22(17)21-10-6-12-29-21/h2-12,14,19H,13H2,1H3/t19-/m0/s1
InChIKeyONYORJZGRXKDBH-IBGZPJMESA-N
MW402.48 g/mol
LogP4.89
Rot. Bonds4

About 1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone

1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 8934404) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID8934404
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccco2)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H18N4O2S/c1-15(27)26-19(13-18(23-26)20-9-5-11-28-20)17-14-25(16-7-3-2-4-8-16)24-22(17)21-10-6-12-29-21/h2-12,14,19H,13H2,1H3/t19-/m0/s1
InChIKeyONYORJZGRXKDBH-IBGZPJMESA-N
XLogP4.89
TPSA63.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone (CID 8934404) is 1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccco2)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of 1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is ONYORJZGRXKDBH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-15(27)26-19(13-18(23-26)20-9-5-11-28-20)17-14-25(16-7-3-2-4-8-16)24-22(17)21-10-6-12-29-21/h2-12,14,19H,13H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 402.48 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 8934404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).