5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

C16H19N5O4S — CID 129003128

IUPAC5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESCn1cc([C@@H]2CN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)C[C@H]2CO)cn1
InChIInChI=1S/C16H19N5O4S/c1-20-6-10(5-17-20)13-8-21(7-11(13)9-22)26(24,25)12-2-3-14-15(4-12)19-16(23)18-14/h2-6,11,13,22H,7-9H2,1H3,(H2,18,19,23)/t11-,13-/m0/s1
InChIKeyGPNMCMRVZIVDQV-AAEUAGOBSA-N
MW377.43 g/mol
LogP-0.01
Rot. Bonds4

About 5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 129003128) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is 5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
PubChem CID129003128
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Name5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESCn1cc([C@@H]2CN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)C[C@H]2CO)cn1
InChIInChI=1S/C16H19N5O4S/c1-20-6-10(5-17-20)13-8-21(7-11(13)9-22)26(24,25)12-2-3-14-15(4-12)19-16(23)18-14/h2-6,11,13,22H,7-9H2,1H3,(H2,18,19,23)/t11-,13-/m0/s1
InChIKeyGPNMCMRVZIVDQV-AAEUAGOBSA-N
XLogP-0.01
TPSA124.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 129003242
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol
CID 128969076
3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 129005382
[(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 128996429
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[[(2S)-oxan-2-yl]methylsulfonyl]pyrrolidin-3-yl]methanol
CID 129334972
[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanol
CID 95004048
[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765647
[(3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 86767710
5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
CID 11933540
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 120581488
2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 120581523
[(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 120581535

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (CID 129003128) is 5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is Cn1cc([C@@H]2CN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)C[C@H]2CO)cn1.
What is the InChIKey of 5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is GPNMCMRVZIVDQV-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-20-6-10(5-17-20)13-8-21(7-11(13)9-22)26(24,25)12-2-3-14-15(4-12)19-16(23)18-14/h2-6,11,13,22H,7-9H2,1H3,(H2,18,19,23)/t11-,13-/m0/s1.
What are the key properties of 5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 377.43 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 129003128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).