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

C20H19ClFN5O2 — CID 10319694

IUPAC1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3cccc(Cl)c3F)c2-c2ccncn2)CC1
InChIInChI=1S/C20H19ClFN5O2/c21-14-3-1-2-13(18(14)22)20-17(15-4-7-23-11-24-15)19(25-26-20)12-5-8-27(9-6-12)16(29)10-28/h1-4,7,11-12,28H,5-6,8-10H2,(H,25,26)
InChIKeyVWKUQNMHWIOBPQ-UHFFFAOYSA-N
MW415.86 g/mol
LogP3.02
Rot. Bonds4

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

1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 10319694) has the molecular formula C20H19ClFN5O2 and a molecular weight of 415.86 g/mol. Its IUPAC name is 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID10319694
Molecular FormulaC20H19ClFN5O2
Molecular Weight415.86 g/mol
Exact Mass415.12
IUPAC Name1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3cccc(Cl)c3F)c2-c2ccncn2)CC1
InChIInChI=1S/C20H19ClFN5O2/c21-14-3-1-2-13(18(14)22)20-17(15-4-7-23-11-24-15)19(25-26-20)12-5-8-27(9-6-12)16(29)10-28/h1-4,7,11-12,28H,5-6,8-10H2,(H,25,26)
InChIKeyVWKUQNMHWIOBPQ-UHFFFAOYSA-N
XLogP3.02
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Sd-0006
CID 9865587
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 89795308
2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanol
CID 9827288
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methylpropan-2-ol
CID 9844525
p38 MAP Kinase Inhibitor V
CID 9884921
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methoxyethanone
CID 10319451
4-[3-(1-acetylpiperidin-4-yl)-5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine
CID 22066045
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 71726764
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645285
US20240018122, Example 80
CID 168072249
(1S,2S)-2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)cyclopentanol
CID 46865979
1-(4-(3-(4-chlorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-hydroxyethanone
CID 46884665

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 10319694) is 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC(c2[nH]nc(-c3cccc(Cl)c3F)c2-c2ccncn2)CC1.
What is the InChIKey of 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is VWKUQNMHWIOBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c21-14-3-1-2-13(18(14)22)20-17(15-4-7-23-11-24-15)19(25-26-20)12-5-8-27(9-6-12)16(29)10-28/h1-4,7,11-12,28H,5-6,8-10H2,(H,25,26).
What are the key properties of 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 415.86 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 10319694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).