2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone

C16H27N3O — CID 129399599

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone
SMILESCCC(C)(C)[C@@H]1CCCN1C(=O)Cc1c(C)n[nH]c1C
InChIInChI=1S/C16H27N3O/c1-6-16(4,5)14-8-7-9-19(14)15(20)10-13-11(2)17-18-12(13)3/h14H,6-10H2,1-5H3,(H,17,18)/t14-/m0/s1
InChIKeyJRNKYZHZCNFYGE-AWEZNQCLSA-N
MW277.41 g/mol
LogP3.00
Rot. Bonds4

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 129399599) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID129399599
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone
SMILESCCC(C)(C)[C@@H]1CCCN1C(=O)Cc1c(C)n[nH]c1C
InChIInChI=1S/C16H27N3O/c1-6-16(4,5)14-8-7-9-19(14)15(20)10-13-11(2)17-18-12(13)3/h14H,6-10H2,1-5H3,(H,17,18)/t14-/m0/s1
InChIKeyJRNKYZHZCNFYGE-AWEZNQCLSA-N
XLogP3.00
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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N-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
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CID 70767195
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one
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(3R*,4S*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine
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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone (CID 129399599) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone is CCC(C)(C)[C@@H]1CCCN1C(=O)Cc1c(C)n[nH]c1C.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is JRNKYZHZCNFYGE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27N3O/c1-6-16(4,5)14-8-7-9-19(14)15(20)10-13-11(2)17-18-12(13)3/h14H,6-10H2,1-5H3,(H,17,18)/t14-/m0/s1.
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 277.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129399599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).