[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone

C19H32N4O2 — CID 72907817

IUPAC[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
SMILESCCc1[nH]nc(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)c1C
InChIInChI=1S/C19H32N4O2/c1-3-17-14(2)18(21-20-17)19(25)23-11-15(16(12-23)13-24)10-22-8-6-4-5-7-9-22/h15-16,24H,3-13H2,1-2H3,(H,20,21)/t15-,16-/m1/s1
InChIKeyOTBIDSAPVGNUDJ-HZPDHXFCSA-N
MW348.49 g/mol
LogP1.84
Rot. Bonds5

About [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone

[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 72907817) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
PubChem CID72907817
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
SMILESCCc1[nH]nc(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)c1C
InChIInChI=1S/C19H32N4O2/c1-3-17-14(2)18(21-20-17)19(25)23-11-15(16(12-23)13-24)10-22-8-6-4-5-7-9-22/h15-16,24H,3-13H2,1-2H3,(H,20,21)/t15-,16-/m1/s1
InChIKeyOTBIDSAPVGNUDJ-HZPDHXFCSA-N
XLogP1.84
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone (CID 72907817) is [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone is CCc1[nH]nc(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)c1C.
What is the InChIKey of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is OTBIDSAPVGNUDJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-3-17-14(2)18(21-20-17)19(25)23-11-15(16(12-23)13-24)10-22-8-6-4-5-7-9-22/h15-16,24H,3-13H2,1-2H3,(H,20,21)/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 348.49 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 72907817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).