[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone

C22H30N4O3 — CID 72922877

IUPAC[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)c1)N1CC[C@H](N2CCOCC2)[C@H](CCCO)C1
InChIInChI=1S/C22H30N4O3/c27-12-4-5-18-16-25(9-8-21(18)24-10-13-29-14-11-24)22(28)19-15-23-26(17-19)20-6-2-1-3-7-20/h1-3,6-7,15,17-18,21,27H,4-5,8-14,16H2/t18-,21+/m1/s1
InChIKeyBRFMJKLOABYKRA-NQIIRXRSSA-N
MW398.51 g/mol
LogP1.81
Rot. Bonds6

About [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone

[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone (PubChem CID 72922877) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
PubChem CID72922877
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)c1)N1CC[C@H](N2CCOCC2)[C@H](CCCO)C1
InChIInChI=1S/C22H30N4O3/c27-12-4-5-18-16-25(9-8-21(18)24-10-13-29-14-11-24)22(28)19-15-23-26(17-19)20-6-2-1-3-7-20/h1-3,6-7,15,17-18,21,27H,4-5,8-14,16H2/t18-,21+/m1/s1
InChIKeyBRFMJKLOABYKRA-NQIIRXRSSA-N
XLogP1.81
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone?
The IUPAC name of [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone (CID 72922877) is [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone is O=C(c1cnn(-c2ccccc2)c1)N1CC[C@H](N2CCOCC2)[C@H](CCCO)C1.
What is the InChIKey of [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone?
The InChIKey is BRFMJKLOABYKRA-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H30N4O3/c27-12-4-5-18-16-25(9-8-21(18)24-10-13-29-14-11-24)22(28)19-15-23-26(17-19)20-6-2-1-3-7-20/h1-3,6-7,15,17-18,21,27H,4-5,8-14,16H2/t18-,21+/m1/s1.
What are the key properties of [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone?
[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone has a molecular weight of 398.51 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 72922877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).