[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone

C20H21N5O2 — CID 126440128

IUPAC[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCC[C@H](c3ccncn3)C2)[nH]n1
InChIInChI=1S/C20H21N5O2/c1-27-19-7-3-2-6-15(19)17-11-18(24-23-17)20(26)25-10-4-5-14(12-25)16-8-9-21-13-22-16/h2-3,6-9,11,13-14H,4-5,10,12H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyNCKHBYACVURPOW-AWEZNQCLSA-N
MW363.42 g/mol
LogP2.90
Rot. Bonds4

About [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone

[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone (PubChem CID 126440128) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
PubChem CID126440128
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCC[C@H](c3ccncn3)C2)[nH]n1
InChIInChI=1S/C20H21N5O2/c1-27-19-7-3-2-6-15(19)17-11-18(24-23-17)20(26)25-10-4-5-14(12-25)16-8-9-21-13-22-16/h2-3,6-9,11,13-14H,4-5,10,12H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyNCKHBYACVURPOW-AWEZNQCLSA-N
XLogP2.90
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-methoxy-2-pyridinyl)phenyl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 126448387
2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124971378
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
CID 155981928
1H-indol-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 26341767
[2-(4-fluorophenyl)phenyl]-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 99994862
(2-methoxy-3-pyridinyl)-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 124942438
(2-methoxy-3-pyridinyl)-(3-pyrimidin-4-ylpiperidin-1-yl)methanone
CID 110114882
(3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 122259902
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259907
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 29029295
2-(2-methoxy-5-methylphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124956873
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(2S)-2-(trifluoromethyl)morpholin-4-yl]methanone
CID 95468822

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone?
The IUPAC name of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone (CID 126440128) is [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone.
What is the SMILES notation for [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone?
The canonical SMILES for [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone is COc1ccccc1-c1cc(C(=O)N2CCC[C@H](c3ccncn3)C2)[nH]n1.
What is the InChIKey of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone?
The InChIKey is NCKHBYACVURPOW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-27-19-7-3-2-6-15(19)17-11-18(24-23-17)20(26)25-10-4-5-14(12-25)16-8-9-21-13-22-16/h2-3,6-9,11,13-14H,4-5,10,12H2,1H3,(H,23,24)/t14-/m0/s1.
What are the key properties of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone?
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone has a molecular weight of 363.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 126440128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).