1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C12H19ClN4O4S — CID 134714311

IUPAC1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2nn(C)cc2Cl)C[C@@H]1O
InChIInChI=1S/C12H19ClN4O4S/c1-15(2)22(20,21)7-8-4-17(6-10(8)18)12(19)11-9(13)5-16(3)14-11/h5,8,10,18H,4,6-7H2,1-3H3/t8-,10-/m0/s1
InChIKeyLDUNVBJCPFIPAA-WPRPVWTQSA-N
MW350.83 g/mol
LogP-0.60
Rot. Bonds4

About 1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134714311) has the molecular formula C12H19ClN4O4S and a molecular weight of 350.83 g/mol. Its IUPAC name is 1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134714311
Molecular FormulaC12H19ClN4O4S
Molecular Weight350.83 g/mol
Exact Mass350.08
IUPAC Name1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2nn(C)cc2Cl)C[C@@H]1O
InChIInChI=1S/C12H19ClN4O4S/c1-15(2)22(20,21)7-8-4-17(6-10(8)18)12(19)11-9(13)5-16(3)14-11/h5,8,10,18H,4,6-7H2,1-3H3/t8-,10-/m0/s1
InChIKeyLDUNVBJCPFIPAA-WPRPVWTQSA-N
XLogP-0.60
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134714311) is 1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2nn(C)cc2Cl)C[C@@H]1O.
What is the InChIKey of 1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is LDUNVBJCPFIPAA-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H19ClN4O4S/c1-15(2)22(20,21)7-8-4-17(6-10(8)18)12(19)11-9(13)5-16(3)14-11/h5,8,10,18H,4,6-7H2,1-3H3/t8-,10-/m0/s1.
What are the key properties of 1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 350.83 g/mol, XLogP of -0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134714311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).