3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

C18H30N4O2 — CID 128989723

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)CCc2c(C)n[nH]c2C)C1
InChIInChI=1S/C18H30N4O2/c1-13-17(14(2)20-19-13)6-7-18(23)22-12-16(24-3)10-15(22)11-21-8-4-5-9-21/h15-16H,4-12H2,1-3H3,(H,19,20)/t15-,16-/m0/s1
InChIKeyDMPVBAYLCPDIMY-HOTGVXAUSA-N
MW334.46 g/mol
LogP1.67
Rot. Bonds6

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 128989723) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID128989723
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)CCc2c(C)n[nH]c2C)C1
InChIInChI=1S/C18H30N4O2/c1-13-17(14(2)20-19-13)6-7-18(23)22-12-16(24-3)10-15(22)11-21-8-4-5-9-21/h15-16H,4-12H2,1-3H3,(H,19,20)/t15-,16-/m0/s1
InChIKeyDMPVBAYLCPDIMY-HOTGVXAUSA-N
XLogP1.67
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 72851379
1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 128989764
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 43359724
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-propanoylpiperidin-1-yl]propan-1-one
CID 99822754
1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 128989732
5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 126839402
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4R)-3-methoxy-4-methylpiperidin-1-yl]propan-1-one
CID 146103818
ethyl 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-4-carboxylate
CID 110685572
1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
CID 84613412
1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 128989784
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-methyl-2-phenylazetidin-1-yl)propan-1-one
CID 146089571
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124952381

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 128989723) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)CCc2c(C)n[nH]c2C)C1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is DMPVBAYLCPDIMY-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-13-17(14(2)20-19-13)6-7-18(23)22-12-16(24-3)10-15(22)11-21-8-4-5-9-21/h15-16H,4-12H2,1-3H3,(H,19,20)/t15-,16-/m0/s1.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 334.46 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 128989723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).