4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one

C17H28N4O2 — CID 110108127

IUPAC4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)n1
InChIInChI=1S/C17H28N4O2/c1-13-10-14(2)21(18-13)9-5-6-17(23)20-11-15(16(22)12-20)19-7-3-4-8-19/h10,15-16,22H,3-9,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyROYXWJZJMWBYJQ-HZPDHXFCSA-N
MW320.44 g/mol
LogP0.95
Rot. Bonds5

About 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one

4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one (PubChem CID 110108127) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one
PubChem CID110108127
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)n1
InChIInChI=1S/C17H28N4O2/c1-13-10-14(2)21(18-13)9-5-6-17(23)20-11-15(16(22)12-20)19-7-3-4-8-19/h10,15-16,22H,3-9,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyROYXWJZJMWBYJQ-HZPDHXFCSA-N
XLogP0.95
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 95759341
1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 102602842
4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
CID 124995877
4-(3,5-dimethylpyrazol-1-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 127247107
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1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one
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(3S,4R)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
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3-[(5aS,8aS)-7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanamide
CID 92603331
(4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
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4-(3,5-dimethylpyrazol-1-yl)-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one (CID 110108127) is 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one is Cc1cc(C)n(CCCC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one?
The InChIKey is ROYXWJZJMWBYJQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-13-10-14(2)21(18-13)9-5-6-17(23)20-11-15(16(22)12-20)19-7-3-4-8-19/h10,15-16,22H,3-9,11-12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one?
4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one has a molecular weight of 320.44 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 110108127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).