1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one

C16H22N4OS — CID 56779575

IUPAC1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
SMILESCc1cc(C)n(CC2CCCN2C(=O)CCc2nccs2)n1
InChIInChI=1S/C16H22N4OS/c1-12-10-13(2)20(18-12)11-14-4-3-8-19(14)16(21)6-5-15-17-7-9-22-15/h7,9-10,14H,3-6,8,11H2,1-2H3
InChIKeyAFQAQNLZTGVTSS-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.58
Rot. Bonds5

About 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one

1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one (PubChem CID 56779575) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
PubChem CID56779575
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
SMILESCc1cc(C)n(CC2CCCN2C(=O)CCc2nccs2)n1
InChIInChI=1S/C16H22N4OS/c1-12-10-13(2)20(18-12)11-14-4-3-8-19(14)16(21)6-5-15-17-7-9-22-15/h7,9-10,14H,3-6,8,11H2,1-2H3
InChIKeyAFQAQNLZTGVTSS-UHFFFAOYSA-N
XLogP2.58
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-(1,3-thiazol-2-yl)piperidine
CID 45176959
2-[1-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-pyrrolidinyl]-1,3-thiazole
CID 45188891
1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-2-(1,3-thiazol-2-yl)piperidine
CID 45197361
N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}acetamide
CID 50962019
2-methyl-4-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]ethyl}-1,3-thiazole
CID 53603251
1-[3-(3,5-Dimethylpyrazol-1-yl)piperidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 53620682
1-[2-[(3,5-Dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 53623882
4-[[2-[(3,5-Dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 53626925
2-(2-Ethyl-1,3-thiazol-4-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779293
1-[2-[(3,5-Dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 56779489
1-[3-(3,5-Dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 56779791
N,N-dimethyl-2-[4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 56781073

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
The IUPAC name of 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one (CID 56779575) is 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
The canonical SMILES for 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one is Cc1cc(C)n(CC2CCCN2C(=O)CCc2nccs2)n1.
What is the InChIKey of 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
The InChIKey is AFQAQNLZTGVTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12-10-13(2)20(18-12)11-14-4-3-8-19(14)16(21)6-5-15-17-7-9-22-15/h7,9-10,14H,3-6,8,11H2,1-2H3.
What are the key properties of 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one has a molecular weight of 318.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 56779575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).