1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C14H22N4O5S — CID 134701366

IUPAC1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2n[nH]c3c2COCC3)C[C@H]1O
InChIInChI=1S/C14H22N4O5S/c1-17(2)24(21,22)8-9-5-18(6-12(9)19)14(20)13-10-7-23-4-3-11(10)15-16-13/h9,12,19H,3-8H2,1-2H3,(H,15,16)/t9-,12+/m0/s1
InChIKeyUURFQQAXJLEMQK-JOYOIKCWSA-N
MW358.42 g/mol
LogP-1.19
Rot. Bonds4

About 1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134701366) has the molecular formula C14H22N4O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134701366
Molecular FormulaC14H22N4O5S
Molecular Weight358.42 g/mol
Exact Mass358.13
IUPAC Name1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2n[nH]c3c2COCC3)C[C@H]1O
InChIInChI=1S/C14H22N4O5S/c1-17(2)24(21,22)8-9-5-18(6-12(9)19)14(20)13-10-7-23-4-3-11(10)15-16-13/h9,12,19H,3-8H2,1-2H3,(H,15,16)/t9-,12+/m0/s1
InChIKeyUURFQQAXJLEMQK-JOYOIKCWSA-N
XLogP-1.19
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134701366) is 1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2n[nH]c3c2COCC3)C[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is UURFQQAXJLEMQK-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H22N4O5S/c1-17(2)24(21,22)8-9-5-18(6-12(9)19)14(20)13-10-7-23-4-3-11(10)15-16-13/h9,12,19H,3-8H2,1-2H3,(H,15,16)/t9-,12+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 358.42 g/mol, XLogP of -1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134701366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).