3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

C22H25N3O — CID 94806675

IUPAC3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCn1cc(CCC(=O)N2CCC[C@H]2Cc2cccc3ccccc23)cn1
InChIInChI=1S/C22H25N3O/c1-24-16-17(15-23-24)11-12-22(26)25-13-5-9-20(25)14-19-8-4-7-18-6-2-3-10-21(18)19/h2-4,6-8,10,15-16,20H,5,9,11-14H2,1H3/t20-/m0/s1
InChIKeyXOGWJKWWBYOHAL-FQEVSTJZSA-N
MW347.46 g/mol
LogP3.74
Rot. Bonds5

About 3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 94806675) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID94806675
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCn1cc(CCC(=O)N2CCC[C@H]2Cc2cccc3ccccc23)cn1
InChIInChI=1S/C22H25N3O/c1-24-16-17(15-23-24)11-12-22(26)25-13-5-9-20(25)14-19-8-4-7-18-6-2-3-10-21(18)19/h2-4,6-8,10,15-16,20H,5,9,11-14H2,1H3/t20-/m0/s1
InChIKeyXOGWJKWWBYOHAL-FQEVSTJZSA-N
XLogP3.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
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(5-methylpyrazin-2-yl)-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95156928
(5-methylpyrazin-2-yl)-[2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 49049637
1-[(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 98756563
[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 94801467
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CID 95350150
(3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
CID 125143869
1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95766711
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
CID 119649031
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 124595842
3-(4-fluorophenyl)-1-[(2R)-2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]propan-1-one
CID 124592360

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 94806675) is 3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is Cn1cc(CCC(=O)N2CCC[C@H]2Cc2cccc3ccccc23)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is XOGWJKWWBYOHAL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O/c1-24-16-17(15-23-24)11-12-22(26)25-13-5-9-20(25)14-19-8-4-7-18-6-2-3-10-21(18)19/h2-4,6-8,10,15-16,20H,5,9,11-14H2,1H3/t20-/m0/s1.
What are the key properties of 3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 347.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 94806675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).