(3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone

C22H25N5O5 — CID 122259902

IUPAC(3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCCC(Oc4ccncn4)C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C22H25N5O5/c1-29-18-9-14(10-19(30-2)21(18)31-3)16-11-17(26-25-16)22(28)27-8-4-5-15(12-27)32-20-6-7-23-13-24-20/h6-7,9-11,13,15H,4-5,8,12H2,1-3H3,(H,25,26)
InChIKeyNNJTWOBBFTUDGW-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.58
Rot. Bonds7

About (3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone

(3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 122259902) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is (3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID122259902
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name(3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCCC(Oc4ccncn4)C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C22H25N5O5/c1-29-18-9-14(10-19(30-2)21(18)31-3)16-11-17(26-25-16)22(28)27-8-4-5-15(12-27)32-20-6-7-23-13-24-20/h6-7,9-11,13,15H,4-5,8,12H2,1-3H3,(H,25,26)
InChIKeyNNJTWOBBFTUDGW-UHFFFAOYSA-N
XLogP2.58
TPSA111.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone with MolForge

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Related Compounds

(3-pyrimidin-4-yloxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 122259782
3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636629
(3-fluoro-4-methoxyphenyl)-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259973
[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 122251472
2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252453
[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259907
(4-pyrimidin-2-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90558812
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 126440128
(3-pyrimidin-4-yloxypiperidin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 122259783
[3-(triazol-2-yl)pyrrolidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121019080
N-ethyl-3-pyrimidin-4-yloxypiperidine-1-carboxamide
CID 122260044
(2-methylphenyl)-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259764

Frequently Asked Questions

What is the IUPAC name of (3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of (3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 122259902) is (3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for (3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for (3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1cc(-c2cc(C(=O)N3CCCC(Oc4ccncn4)C3)[nH]n2)cc(OC)c1OC.
What is the InChIKey of (3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is NNJTWOBBFTUDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-29-18-9-14(10-19(30-2)21(18)31-3)16-11-17(26-25-16)22(28)27-8-4-5-15(12-27)32-20-6-7-23-13-24-20/h6-7,9-11,13,15H,4-5,8,12H2,1-3H3,(H,25,26).
What are the key properties of (3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
(3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 439.47 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 122259902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).