4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole

C20H27N3O3S — CID 129403692

IUPAC4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1[C@H]1CCCN1S(=O)(=O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C20H27N3O3S/c1-13-18(14(2)22(5)21-13)16-9-7-11-23(16)27(24,25)17-10-6-8-15-12-20(3,4)26-19(15)17/h6,8,10,16H,7,9,11-12H2,1-5H3/t16-/m1/s1
InChIKeyVRTPAZSBPSECPZ-MRXNPFEDSA-N
MW389.52 g/mol
LogP3.28
Rot. Bonds3

About 4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole

4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole (PubChem CID 129403692) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole
PubChem CID129403692
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1[C@H]1CCCN1S(=O)(=O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C20H27N3O3S/c1-13-18(14(2)22(5)21-13)16-9-7-11-23(16)27(24,25)17-10-6-8-15-12-20(3,4)26-19(15)17/h6,8,10,16H,7,9,11-12H2,1-5H3/t16-/m1/s1
InChIKeyVRTPAZSBPSECPZ-MRXNPFEDSA-N
XLogP3.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]methyl]-2-methylimidazole
CID 126806050
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one
CID 99836918
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine
CID 99836932
1-methyl-4-[[6-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine
CID 86902816
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine
CID 99836947
4-[[6-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine
CID 86902815
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine
CID 154755777
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95978348
4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole
CID 56780686
1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401505
2-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]-3H-quinazolin-4-one
CID 137054059
1,3,5-trimethyl-4-[(2S)-1-[2-[(R)-phenylsulfinyl]ethyl]pyrrolidin-2-yl]pyrazole
CID 95750800

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole?
The IUPAC name of 4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole (CID 129403692) is 4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole is Cc1nn(C)c(C)c1[C@H]1CCCN1S(=O)(=O)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of 4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole?
The InChIKey is VRTPAZSBPSECPZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-13-18(14(2)22(5)21-13)16-9-7-11-23(16)27(24,25)17-10-6-8-15-12-20(3,4)26-19(15)17/h6,8,10,16H,7,9,11-12H2,1-5H3/t16-/m1/s1.
What are the key properties of 4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole?
4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole has a molecular weight of 389.52 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole is sourced from PubChem (CID 129403692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).