1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one

C18H21N3OS2 — CID 99801359

IUPAC1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCC1)N1N=C(c2ccsc2)C[C@H]1c1ccsc1
InChIInChI=1S/C18H21N3OS2/c22-18(3-8-20-6-1-2-7-20)21-17(15-5-10-24-13-15)11-16(19-21)14-4-9-23-12-14/h4-5,9-10,12-13,17H,1-3,6-8,11H2/t17-/m0/s1
InChIKeyGOBKUBJZUQBXKH-KRWDZBQOSA-N
MW359.52 g/mol
LogP3.97
Rot. Bonds5

About 1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one

1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 99801359) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one
PubChem CID99801359
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCC1)N1N=C(c2ccsc2)C[C@H]1c1ccsc1
InChIInChI=1S/C18H21N3OS2/c22-18(3-8-20-6-1-2-7-20)21-17(15-5-10-24-13-15)11-16(19-21)14-4-9-23-12-14/h4-5,9-10,12-13,17H,1-3,6-8,11H2/t17-/m0/s1
InChIKeyGOBKUBJZUQBXKH-KRWDZBQOSA-N
XLogP3.97
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 99801479
[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 97080916
4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid
CID 42649953
1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 91653454
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 7407270
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one
CID 1416079
4-[3-(3,4-dimethoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47087839
5-[(3R)-3-(3-methylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 99779640
4-[(3S)-3-(3-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 124888147
1-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one
CID 75458823
2-chloro-1-[3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 56807124
1-(3-thiophen-2-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 47087854

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one (CID 99801359) is 1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one is O=C(CCN1CCCC1)N1N=C(c2ccsc2)C[C@H]1c1ccsc1.
What is the InChIKey of 1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is GOBKUBJZUQBXKH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21N3OS2/c22-18(3-8-20-6-1-2-7-20)21-17(15-5-10-24-13-15)11-16(19-21)14-4-9-23-12-14/h4-5,9-10,12-13,17H,1-3,6-8,11H2/t17-/m0/s1.
What are the key properties of 1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one?
1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 359.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 99801359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).