[(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol

C16H25N5O3S — CID 129000364

IUPAC[(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCC(C)Cn1cnc(S(=O)(=O)N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)c1
InChIInChI=1S/C16H25N5O3S/c1-12(2)5-20-9-16(17-11-20)25(23,24)21-7-14(10-22)15(8-21)13-4-18-19(3)6-13/h4,6,9,11-12,14-15,22H,5,7-8,10H2,1-3H3/t14-,15-/m0/s1
InChIKeyQAAUSCJNVVRRJJ-GJZGRUSLSA-N
MW367.48 g/mol
LogP0.67
Rot. Bonds6

About [(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol

[(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 129000364) has the molecular formula C16H25N5O3S and a molecular weight of 367.48 g/mol. Its IUPAC name is [(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
PubChem CID129000364
Molecular FormulaC16H25N5O3S
Molecular Weight367.48 g/mol
Exact Mass367.17
IUPAC Name[(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCC(C)Cn1cnc(S(=O)(=O)N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)c1
InChIInChI=1S/C16H25N5O3S/c1-12(2)5-20-9-16(17-11-20)25(23,24)21-7-14(10-22)15(8-21)13-4-18-19(3)6-13/h4,6,9,11-12,14-15,22H,5,7-8,10H2,1-3H3/t14-,15-/m0/s1
InChIKeyQAAUSCJNVVRRJJ-GJZGRUSLSA-N
XLogP0.67
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (CID 129000364) is [(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is CC(C)Cn1cnc(S(=O)(=O)N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)c1.
What is the InChIKey of [(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is QAAUSCJNVVRRJJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H25N5O3S/c1-12(2)5-20-9-16(17-11-20)25(23,24)21-7-14(10-22)15(8-21)13-4-18-19(3)6-13/h4,6,9,11-12,14-15,22H,5,7-8,10H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of [(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
[(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 367.48 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 129000364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).