(1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone

C18H30N4O — CID 95294042

IUPAC(1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCCN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C18H30N4O/c1-5-20-10-6-8-15(20)16-9-7-11-21(16)17(23)14-12-19-22(13-14)18(2,3)4/h12-13,15-16H,5-11H2,1-4H3/t15-,16-/m0/s1
InChIKeyCDSIYYRAMVLLEG-HOTGVXAUSA-N
MW318.47 g/mol
LogP2.73
Rot. Bonds3

About (1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone

(1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 95294042) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is (1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
PubChem CID95294042
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name(1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCCN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C18H30N4O/c1-5-20-10-6-8-15(20)16-9-7-11-21(16)17(23)14-12-19-22(13-14)18(2,3)4/h12-13,15-16H,5-11H2,1-4H3/t15-,16-/m0/s1
InChIKeyCDSIYYRAMVLLEG-HOTGVXAUSA-N
XLogP2.73
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone (CID 95294042) is (1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone is CCN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cnn(C(C)(C)C)c1.
What is the InChIKey of (1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is CDSIYYRAMVLLEG-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H30N4O/c1-5-20-10-6-8-15(20)16-9-7-11-21(16)17(23)14-12-19-22(13-14)18(2,3)4/h12-13,15-16H,5-11H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of (1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone?
(1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 318.47 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95294042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).