[(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

C14H21N3O2 — CID 95768641

IUPAC[(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCCO[C@@H]1C[C@@H]1C(=O)N1CCC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C14H21N3O2/c1-2-19-13-8-11(13)14(18)17-7-3-4-10(9-17)12-5-6-15-16-12/h5-6,10-11,13H,2-4,7-9H2,1H3,(H,15,16)/t10-,11-,13+/m0/s1
InChIKeySWYQQBHSTILQLJ-GMXVVIOVSA-N
MW263.34 g/mol
LogP1.54
Rot. Bonds4

About [(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

[(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 95768641) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is [(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID95768641
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name[(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCCO[C@@H]1C[C@@H]1C(=O)N1CCC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C14H21N3O2/c1-2-19-13-8-11(13)14(18)17-7-3-4-10(9-17)12-5-6-15-16-12/h5-6,10-11,13H,2-4,7-9H2,1H3,(H,15,16)/t10-,11-,13+/m0/s1
InChIKeySWYQQBHSTILQLJ-GMXVVIOVSA-N
XLogP1.54
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 95768641) is [(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is CCO[C@@H]1C[C@@H]1C(=O)N1CCC[C@H](c2ccn[nH]2)C1.
What is the InChIKey of [(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is SWYQQBHSTILQLJ-GMXVVIOVSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-19-13-8-11(13)14(18)17-7-3-4-10(9-17)12-5-6-15-16-12/h5-6,10-11,13H,2-4,7-9H2,1H3,(H,15,16)/t10-,11-,13+/m0/s1.
What are the key properties of [(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
[(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 263.34 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95768641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).