2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol

C17H10ClF2N5O2 — CID 118971560

IUPAC2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol
SMILESOc1cccc(F)c1Cn1nc(-c2ncc(F)c(Cl)n2)cc1-c1ccon1
InChIInChI=1S/C17H10ClF2N5O2/c18-16-11(20)7-21-17(22-16)13-6-14(12-4-5-27-24-12)25(23-13)8-9-10(19)2-1-3-15(9)26/h1-7,26H,8H2
InChIKeyJNJFERHBTVSKQO-UHFFFAOYSA-N
MW389.75 g/mol
LogP3.68
Rot. Bonds4

About 2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol

2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol (PubChem CID 118971560) has the molecular formula C17H10ClF2N5O2 and a molecular weight of 389.75 g/mol. Its IUPAC name is 2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol.

Molecular Properties

Compound Name2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol
PubChem CID118971560
Molecular FormulaC17H10ClF2N5O2
Molecular Weight389.75 g/mol
Exact Mass389.05
IUPAC Name2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol
SMILESOc1cccc(F)c1Cn1nc(-c2ncc(F)c(Cl)n2)cc1-c1ccon1
InChIInChI=1S/C17H10ClF2N5O2/c18-16-11(20)7-21-17(22-16)13-6-14(12-4-5-27-24-12)25(23-13)8-9-10(19)2-1-3-15(9)26/h1-7,26H,8H2
InChIKeyJNJFERHBTVSKQO-UHFFFAOYSA-N
XLogP3.68
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(((5-fluoro-2-(1-((2-fluorophenyl)methyl)-5-(3-isoxazolyl)-1H-pyrazol-3-yl)-4-pyrimidinyl)amino)methyl)-2-propanol
CID 86269973
Olinciguat
CID 90445883
(2S,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid
CID 90446095
2-[1-[(2-fluorophenyl)methyl]-5-(3-isoxazolyl)-1H-pyrazol-3-yl]-4-pyrimidinamine
CID 68642339
5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine
CID 68643387
3-[3-(5-Fluoro-4-methoxypyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 71622289
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267516
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267517
4-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine
CID 86267518
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267519
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 86267722
1-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-ol
CID 86267726

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol?
The IUPAC name of 2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol (CID 118971560) is 2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol.
What is the SMILES notation for 2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol?
The canonical SMILES for 2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol is Oc1cccc(F)c1Cn1nc(-c2ncc(F)c(Cl)n2)cc1-c1ccon1.
What is the InChIKey of 2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol?
The InChIKey is JNJFERHBTVSKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2N5O2/c18-16-11(20)7-21-17(22-16)13-6-14(12-4-5-27-24-12)25(23-13)8-9-10(19)2-1-3-15(9)26/h1-7,26H,8H2.
What are the key properties of 2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol?
2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol has a molecular weight of 389.75 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol is sourced from PubChem (CID 118971560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).