(1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone

C21H23N3OS — CID 42907915

IUPAC(1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCCC1c1cccs1
InChIInChI=1S/C21H23N3OS/c1-15-20(16(2)24(22-15)14-17-8-4-3-5-9-17)21(25)23-12-6-10-18(23)19-11-7-13-26-19/h3-5,7-9,11,13,18H,6,10,12,14H2,1-2H3
InChIKeyKGOLKAUNDPEHDW-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.59
Rot. Bonds4

About (1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone

(1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone (PubChem CID 42907915) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is (1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
PubChem CID42907915
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name(1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCCC1c1cccs1
InChIInChI=1S/C21H23N3OS/c1-15-20(16(2)24(22-15)14-17-8-4-3-5-9-17)21(25)23-12-6-10-18(23)19-11-7-13-26-19/h3-5,7-9,11,13,18H,6,10,12,14H2,1-2H3
InChIKeyKGOLKAUNDPEHDW-UHFFFAOYSA-N
XLogP4.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
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(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-methoxypiperidin-1-yl)methanone
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(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 9041474
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
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(5-chlorofuran-2-yl)-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
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(1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 55885180
(6-methyl-3-pyridinyl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 29284515
(2-chlorofuran-3-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 106686175
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(2-methylpiperidin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone (CID 42907915) is (1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone is Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCCC1c1cccs1.
What is the InChIKey of (1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is KGOLKAUNDPEHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-15-20(16(2)24(22-15)14-17-8-4-3-5-9-17)21(25)23-12-6-10-18(23)19-11-7-13-26-19/h3-5,7-9,11,13,18H,6,10,12,14H2,1-2H3.
What are the key properties of (1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
(1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 365.50 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3,5-dimethylpyrazol-4-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 42907915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).