1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone

C16H21N3OS — CID 56778999

IUPAC1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1cnn(CC2CCCCN2C(=O)Cc2cccs2)c1
InChIInChI=1S/C16H21N3OS/c1-13-10-17-18(11-13)12-14-5-2-3-7-19(14)16(20)9-15-6-4-8-21-15/h4,6,8,10-11,14H,2-3,5,7,9,12H2,1H3
InChIKeyTUQXAOIOHSXISP-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.88
Rot. Bonds4

About 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone

1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 56778999) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID56778999
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1cnn(CC2CCCCN2C(=O)Cc2cccs2)c1
InChIInChI=1S/C16H21N3OS/c1-13-10-17-18(11-13)12-14-5-2-3-7-19(14)16(20)9-15-6-4-8-21-15/h4,6,8,10-11,14H,2-3,5,7,9,12H2,1H3
InChIKeyTUQXAOIOHSXISP-UHFFFAOYSA-N
XLogP2.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 95343864
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95603055
2-cyclopentyloxy-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95603267
2-[cyclopropyl(methyl)amino]-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95607626
2-(2-ethyl-1,3-thiazol-4-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 56779107
2-imidazo[1,2-a]pyridin-2-yl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95603187
2-[(2R)-1-acetylpiperidin-2-yl]-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95351455
2-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile
CID 95603426
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 39086648
2-cyclopentylsulfonyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95605681
[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 56779011
2-cyclopentylsulfonyl-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 56802359

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 56778999) is 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone is Cc1cnn(CC2CCCCN2C(=O)Cc2cccs2)c1.
What is the InChIKey of 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is TUQXAOIOHSXISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13-10-17-18(11-13)12-14-5-2-3-7-19(14)16(20)9-15-6-4-8-21-15/h4,6,8,10-11,14H,2-3,5,7,9,12H2,1H3.
What are the key properties of 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 303.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 56778999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).