(3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol

C16H28N4O2 — CID 77091611

IUPAC(3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
SMILESCCCn1ncc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)c1C
InChIInChI=1S/C16H28N4O2/c1-3-4-20-13(2)14(9-17-20)10-18-11-15(16(21)12-18)19-5-7-22-8-6-19/h9,15-16,21H,3-8,10-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyYDRLBWNADIJCBW-HOTGVXAUSA-N
MW308.43 g/mol
LogP0.48
Rot. Bonds5

About (3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol

(3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol (PubChem CID 77091611) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is (3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
PubChem CID77091611
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name(3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
SMILESCCCn1ncc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)c1C
InChIInChI=1S/C16H28N4O2/c1-3-4-20-13(2)14(9-17-20)10-18-11-15(16(21)12-18)19-5-7-22-8-6-19/h9,15-16,21H,3-8,10-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyYDRLBWNADIJCBW-HOTGVXAUSA-N
XLogP0.48
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol (CID 77091611) is (3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol is CCCn1ncc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)c1C.
What is the InChIKey of (3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
The InChIKey is YDRLBWNADIJCBW-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-3-4-20-13(2)14(9-17-20)10-18-11-15(16(21)12-18)19-5-7-22-8-6-19/h9,15-16,21H,3-8,10-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
(3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol has a molecular weight of 308.43 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol is sourced from PubChem (CID 77091611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).