1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C21H22ClN5O3 — CID 10432697

IUPAC1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCOc1cc(-c2n[nH]c(C3CCN(C(=O)CO)CC3)c2-c2ccncn2)ccc1Cl
InChIInChI=1S/C21H22ClN5O3/c1-30-17-10-14(2-3-15(17)22)21-19(16-4-7-23-12-24-16)20(25-26-21)13-5-8-27(9-6-13)18(29)11-28/h2-4,7,10,12-13,28H,5-6,8-9,11H2,1H3,(H,25,26)
InChIKeyKWYDHWBKMXKQTD-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.89
Rot. Bonds5

About 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 10432697) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID10432697
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCOc1cc(-c2n[nH]c(C3CCN(C(=O)CO)CC3)c2-c2ccncn2)ccc1Cl
InChIInChI=1S/C21H22ClN5O3/c1-30-17-10-14(2-3-15(17)22)21-19(16-4-7-23-12-24-16)20(25-26-21)13-5-8-27(9-6-13)18(29)11-28/h2-4,7,10,12-13,28H,5-6,8-9,11H2,1H3,(H,25,26)
InChIKeyKWYDHWBKMXKQTD-UHFFFAOYSA-N
XLogP2.89
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 10321378
2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 10478780
1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluorophenoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 22973141
1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 60084465
2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 70208159
1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one;1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 157096567
3-(4-chloro-3-methoxyphenyl)-N-(2-(piperidin-1-yl)ethyl)-4-(pyridin-4-yl)-1H-pyrazole-1-carboxamide
CID 56593473
3-(4-chloro-3-methoxyphenyl)-N-(2-morpholinoethyl)-4-(pyridin-4-yl)-1H-pyrazole-1-carboxamide
CID 56833594
3-(4-chloro-3-methoxyphenyl)-N-(2-(4-methylpiperazin-1-yl)ethyl)-4-(pyridin-4-yl)-1H-pyrazole-1-carboxamide
CID 56833683
N-(2-(4-acetylpiperazin-1-yl)ethyl)-3-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-yl)-1H-pyrazole-1-carboxamide
CID 56833684
US20240239774, Example 134
CID 166101418
US20240239774, Example 117
CID 166101454

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 10432697) is 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is COc1cc(-c2n[nH]c(C3CCN(C(=O)CO)CC3)c2-c2ccncn2)ccc1Cl.
What is the InChIKey of 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is KWYDHWBKMXKQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-30-17-10-14(2-3-15(17)22)21-19(16-4-7-23-12-24-16)20(25-26-21)13-5-8-27(9-6-13)18(29)11-28/h2-4,7,10,12-13,28H,5-6,8-9,11H2,1H3,(H,25,26).
What are the key properties of 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 427.89 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 10432697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).