[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone

C19H32N4O2 — CID 72930631

IUPAC[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone
SMILESCCCn1nccc1C(=O)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1
InChIInChI=1S/C19H32N4O2/c1-2-9-23-18(7-8-20-23)19(25)22-13-16(17(14-22)15-24)12-21-10-5-3-4-6-11-21/h7-8,16-17,24H,2-6,9-15H2,1H3/t16-,17-/m1/s1
InChIKeyVMWPDKYOIORITQ-IAGOWNOFSA-N
MW348.49 g/mol
LogP1.85
Rot. Bonds6

About [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone

[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone (PubChem CID 72930631) 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]-(2-propylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone
PubChem CID72930631
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone
SMILESCCCn1nccc1C(=O)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1
InChIInChI=1S/C19H32N4O2/c1-2-9-23-18(7-8-20-23)19(25)22-13-16(17(14-22)15-24)12-21-10-5-3-4-6-11-21/h7-8,16-17,24H,2-6,9-15H2,1H3/t16-,17-/m1/s1
InChIKeyVMWPDKYOIORITQ-IAGOWNOFSA-N
XLogP1.85
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-(2-propylpyrazol-3-yl)methanone
CID 35522312
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(2-propylpyrazol-3-yl)methanone
CID 39855081
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
CID 72901671
(1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70735316
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 70705274
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 70720608
(3,4-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70733888
[4-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70777212
(1,5-dimethylpyrrol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72854374
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 70713605
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-chloro-1H-pyrazol-5-yl)methanone
CID 72922506
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 133122748

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone?
The IUPAC name of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone (CID 72930631) is [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone is CCCn1nccc1C(=O)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone?
The InChIKey is VMWPDKYOIORITQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-2-9-23-18(7-8-20-23)19(25)22-13-16(17(14-22)15-24)12-21-10-5-3-4-6-11-21/h7-8,16-17,24H,2-6,9-15H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone?
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone has a molecular weight of 348.49 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propylpyrazol-3-yl)methanone is sourced from PubChem (CID 72930631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).