[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol

C20H28FN3O3S — CID 139001894

IUPAC[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC(CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H28FN3O3S/c1-14(2)24-16(4)19(15(3)22-24)28(26,27)23-10-9-20(12-23,13-25)11-17-5-7-18(21)8-6-17/h5-8,14,25H,9-13H2,1-4H3
InChIKeyAOUWWXZGTISYMB-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.84
Rot. Bonds6

About [1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol

[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 139001894) has the molecular formula C20H28FN3O3S and a molecular weight of 409.53 g/mol. Its IUPAC name is [1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
PubChem CID139001894
Molecular FormulaC20H28FN3O3S
Molecular Weight409.53 g/mol
Exact Mass409.18
IUPAC Name[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC(CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H28FN3O3S/c1-14(2)24-16(4)19(15(3)22-24)28(26,27)23-10-9-20(12-23,13-25)11-17-5-7-18(21)8-6-17/h5-8,14,25H,9-13H2,1-4H3
InChIKeyAOUWWXZGTISYMB-UHFFFAOYSA-N
XLogP2.84
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

{4-(4-chlorobenzyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}methanol
CID 16187705
[1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-phenylethyl)-4-piperidinyl]methanol
CID 16187938
1-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanol
CID 16122504
4-(3-Fluorobenzyl)-1-oxa-9-azaspiro[5.5]undec-9-YL (1,3,5-trimethyl-1H-pyrazol-4-YL) sulfone
CID 91924092
{3-benzyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methanol
CID 45202927
1-(Difluoromethyl)-N-{[4-(2-fluorophenyl)oxan-4-YL]methyl}-3,5-dimethylpyrazole-4-sulfonamide
CID 46970667
1-(Difluoromethyl)-3,5-dimethyl-N-{[4-(3-methylphenyl)oxan-4-YL]methyl}pyrazole-4-sulfonamide
CID 46972123
1-(Difluoromethyl)-3,5-dimethyl-N-{[4-(4-methylphenyl)oxan-4-YL]methyl}pyrazole-4-sulfonamide
CID 46972371
4-[3-(3-Fluorophenyl)pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
CID 53556597
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3,5-trimethyl-N-(2-methylpropyl)pyrazole-4-sulfonamide
CID 75400473
N-[1-(3-fluorophenyl)-2,2-dimethylpropyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 75424537
1-Tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole
CID 86937109

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol (CID 139001894) is [1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol is Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC(CO)(Cc2ccc(F)cc2)C1.
What is the InChIKey of [1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is AOUWWXZGTISYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3S/c1-14(2)24-16(4)19(15(3)22-24)28(26,27)23-10-9-20(12-23,13-25)11-17-5-7-18(21)8-6-17/h5-8,14,25H,9-13H2,1-4H3.
What are the key properties of [1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol?
[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 409.53 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 139001894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).