(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol

C14H24N4O3S — CID 124978908

IUPAC(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol
SMILESCc1nn(C)cc1S(=O)(=O)N1CC[C@](O)(CN2CCCC2)C1
InChIInChI=1S/C14H24N4O3S/c1-12-13(9-16(2)15-12)22(20,21)18-8-5-14(19,11-18)10-17-6-3-4-7-17/h9,19H,3-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyLXHQKMNHKMACBO-AWEZNQCLSA-N
MW328.44 g/mol
LogP-0.05
Rot. Bonds4

About (3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol

(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol (PubChem CID 124978908) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is (3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol
PubChem CID124978908
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Name(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol
SMILESCc1nn(C)cc1S(=O)(=O)N1CC[C@](O)(CN2CCCC2)C1
InChIInChI=1S/C14H24N4O3S/c1-12-13(9-16(2)15-12)22(20,21)18-8-5-14(19,11-18)10-17-6-3-4-7-17/h9,19H,3-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyLXHQKMNHKMACBO-AWEZNQCLSA-N
XLogP-0.05
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
CID 97137341
1-(2-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-ol
CID 110097934
1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxylic acid
CID 3164934
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022514
(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 7026133
(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 7017717
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17371555
[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 124956840
(1,3-dimethylpyrazol-4-yl)-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 124982202
1-(4-tert-butylphenyl)sulfonyl-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine
CID 17380671
1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole
CID 155484923
4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
CID 124995877

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol (CID 124978908) is (3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol is Cc1nn(C)cc1S(=O)(=O)N1CC[C@](O)(CN2CCCC2)C1.
What is the InChIKey of (3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol?
The InChIKey is LXHQKMNHKMACBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-12-13(9-16(2)15-12)22(20,21)18-8-5-14(19,11-18)10-17-6-3-4-7-17/h9,19H,3-8,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol?
(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol has a molecular weight of 328.44 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 124978908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).