4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one

C17H25N5O — CID 95978501

IUPAC4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one
SMILESCc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)CCCn1cccn1
InChIInChI=1S/C17H25N5O/c1-13-17(14(2)20(3)19-13)15-7-4-12-22(15)16(23)8-5-10-21-11-6-9-18-21/h6,9,11,15H,4-5,7-8,10,12H2,1-3H3/t15-/m0/s1
InChIKeyBGNPPNWATDPTRL-HNNXBMFYSA-N
MW315.42 g/mol
LogP2.38
Rot. Bonds5

About 4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one

4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 95978501) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID95978501
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one
SMILESCc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)CCCn1cccn1
InChIInChI=1S/C17H25N5O/c1-13-17(14(2)20(3)19-13)15-7-4-12-22(15)16(23)8-5-10-21-11-6-9-18-21/h6,9,11,15H,4-5,7-8,10,12H2,1-3H3/t15-/m0/s1
InChIKeyBGNPPNWATDPTRL-HNNXBMFYSA-N
XLogP2.38
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-pyrazol-1-yl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 71932937
1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 129427741
2-(4-methylpyrazol-1-yl)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95978464
1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 110119264
1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95603619
3-(2,3-difluorophenyl)-1-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95978508
2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119881299
1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119355394
1-[2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 110119067
1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]pyrrolidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 110129510
3-thiophen-3-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95978340
1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 124961219

Frequently Asked Questions

What is the IUPAC name of 4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one (CID 95978501) is 4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one is Cc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)CCCn1cccn1.
What is the InChIKey of 4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is BGNPPNWATDPTRL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-13-17(14(2)20(3)19-13)15-7-4-12-22(15)16(23)8-5-10-21-11-6-9-18-21/h6,9,11,15H,4-5,7-8,10,12H2,1-3H3/t15-/m0/s1.
What are the key properties of 4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one?
4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 315.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 95978501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).