(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone

C22H25N4OS+ — CID 8850204

IUPAC(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cc(C2CC2)nn1-c1ccccc1)N1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C22H24N4OS/c27-22(25-12-10-24(11-13-25)16-19-7-4-14-28-19)21-15-20(17-8-9-17)23-26(21)18-5-2-1-3-6-18/h1-7,14-15,17H,8-13,16H2/p+1
InChIKeyXWLMZHDNTILHAC-UHFFFAOYSA-O
MW393.54 g/mol
LogP2.35
Rot. Bonds5

About (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone

(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 8850204) has the molecular formula C22H25N4OS+ and a molecular weight of 393.54 g/mol. Its IUPAC name is (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID8850204
Molecular FormulaC22H25N4OS+
Molecular Weight393.54 g/mol
Exact Mass393.17
IUPAC Name(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cc(C2CC2)nn1-c1ccccc1)N1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C22H24N4OS/c27-22(25-12-10-24(11-13-25)16-19-7-4-14-28-19)21-15-20(17-8-9-17)23-26(21)18-5-2-1-3-6-18/h1-7,14-15,17H,8-13,16H2/p+1
InChIKeyXWLMZHDNTILHAC-UHFFFAOYSA-O
XLogP2.35
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3-cyclopropyl-1-phenylpyrazol-5-yl)methanone
CID 9363213
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3-cyclopropyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 9398113
[4-(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 46413204
(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-(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)piperazin-2-one
CID 31096480
(4-hydroxypiperidin-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 9245712
(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9327914
(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 31482999
2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 7131789
N'-benzoyl-3-cyclopropyl-1-phenylpyrazole-5-carbohydrazide
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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 8850204) is (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone is O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CC[NH+](Cc2cccs2)CC1.
What is the InChIKey of (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is XWLMZHDNTILHAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N4OS/c27-22(25-12-10-24(11-13-25)16-19-7-4-14-28-19)21-15-20(17-8-9-17)23-26(21)18-5-2-1-3-6-18/h1-7,14-15,17H,8-13,16H2/p+1.
What are the key properties of (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone?
(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 393.54 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 8850204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).