(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone

C21H26N4O3S — CID 31482999

IUPAC(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H26N4O3S/c26-21(24-11-9-23(10-12-24)18-8-13-29(27,28)15-18)20-14-19(16-6-7-16)22-25(20)17-4-2-1-3-5-17/h1-5,14,16,18H,6-13,15H2/t18-/m1/s1
InChIKeyLGICJXDWIDVFLX-GOSISDBHSA-N
MW414.53 g/mol
LogP1.69
Rot. Bonds4

About (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone

(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone (PubChem CID 31482999) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
PubChem CID31482999
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H26N4O3S/c26-21(24-11-9-23(10-12-24)18-8-13-29(27,28)15-18)20-14-19(16-6-7-16)22-25(20)17-4-2-1-3-5-17/h1-5,14,16,18H,6-13,15H2/t18-/m1/s1
InChIKeyLGICJXDWIDVFLX-GOSISDBHSA-N
XLogP1.69
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-cyclopropyl-1-phenylpyrazol-5-yl)-pyrrolidin-1-ylmethanone
CID 9437858
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone
CID 51935043
3-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-1-phenylpyrazole-5-carboxamide
CID 27710537
[4-(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 46413204
(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9327914
(2,5-dimethylpyrazol-3-yl)-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 95578555
(2,5-dimethylpyrazol-3-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 56797413
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 31909611
4-(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)piperazin-2-one
CID 31096480
(3-cyclopropyl-1-phenylpyrazol-5-yl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 51487785
(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 9464011
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429653

Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone (CID 31482999) is (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone is O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone?
The InChIKey is LGICJXDWIDVFLX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N4O3S/c26-21(24-11-9-23(10-12-24)18-8-13-29(27,28)15-18)20-14-19(16-6-7-16)22-25(20)17-4-2-1-3-5-17/h1-5,14,16,18H,6-13,15H2/t18-/m1/s1.
What are the key properties of (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone?
(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone has a molecular weight of 414.53 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 31482999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).