[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C16H19N3OS — CID 124971246

IUPAC[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2c1CCCC2)N1CC[C@@H](c2ccn[nH]2)C1
InChIInChI=1S/C16H19N3OS/c20-16(13-10-21-15-4-2-1-3-12(13)15)19-8-6-11(9-19)14-5-7-17-18-14/h5,7,10-11H,1-4,6,8-9H2,(H,17,18)/t11-/m1/s1
InChIKeyJVEXOZLTYUOOMT-LLVKDONJSA-N
MW301.41 g/mol
LogP2.98
Rot. Bonds2

About [(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 124971246) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is [(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID124971246
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2c1CCCC2)N1CC[C@@H](c2ccn[nH]2)C1
InChIInChI=1S/C16H19N3OS/c20-16(13-10-21-15-4-2-1-3-12(13)15)19-8-6-11(9-19)14-5-7-17-18-14/h5,7,10-11H,1-4,6,8-9H2,(H,17,18)/t11-/m1/s1
InChIKeyJVEXOZLTYUOOMT-LLVKDONJSA-N
XLogP2.98
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxypyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 62916760
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95841606
[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 132764173
[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110106016
[(3R)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 92577849
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 79410367
[3-(aminomethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119484918
pyrazin-2-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 95841608
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 124952781
2H-benzotriazol-5-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125001721
[3-(methylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119490114
1-methyl-4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]pyridin-2-one
CID 138381677

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of [(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 124971246) is [(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for [(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is O=C(c1csc2c1CCCC2)N1CC[C@@H](c2ccn[nH]2)C1.
What is the InChIKey of [(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is JVEXOZLTYUOOMT-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N3OS/c20-16(13-10-21-15-4-2-1-3-12(13)15)19-8-6-11(9-19)14-5-7-17-18-14/h5,7,10-11H,1-4,6,8-9H2,(H,17,18)/t11-/m1/s1.
What are the key properties of [(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 301.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 124971246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).