N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide

C12H19N3OS — CID 80710340

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide
SMILESCc1[nH]ncc1CNC(=O)CC1CCSCC1
InChIInChI=1S/C12H19N3OS/c1-9-11(8-14-15-9)7-13-12(16)6-10-2-4-17-5-3-10/h8,10H,2-7H2,1H3,(H,13,16)(H,14,15)
InChIKeyAXQVUZIKMFCYOG-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.87
Rot. Bonds4

About N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide (PubChem CID 80710340) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide
PubChem CID80710340
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide
SMILESCc1[nH]ncc1CNC(=O)CC1CCSCC1
InChIInChI=1S/C12H19N3OS/c1-9-11(8-14-15-9)7-13-12(16)6-10-2-4-17-5-3-10/h8,10H,2-7H2,1H3,(H,13,16)(H,14,15)
InChIKeyAXQVUZIKMFCYOG-UHFFFAOYSA-N
XLogP1.87
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one
CID 43747825
2-Methyl-N-((3-methyl-1h-pyrazol-4-yl)methyl)pentanamide
CID 60767988
5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
CID 75433102
(1S)-2,2-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 136580628
N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 60767434
2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 60767865
(3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid
CID 170170702
ethane;N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 172383458
1-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]piperidin-1-yl]ethanone
CID 43435375
2,2-dimethyl-1-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one
CID 43747742
cyclopropyl-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]piperidin-1-yl]methanone
CID 43747909
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-methylsulfonylpropanamide
CID 49491357

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide (CID 80710340) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide is Cc1[nH]ncc1CNC(=O)CC1CCSCC1.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide?
The InChIKey is AXQVUZIKMFCYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-11(8-14-15-9)7-13-12(16)6-10-2-4-17-5-3-10/h8,10H,2-7H2,1H3,(H,13,16)(H,14,15).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide has a molecular weight of 253.37 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide is sourced from PubChem (CID 80710340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).