[3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone

C23H27FN6O — CID 46971442

IUPAC[3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCc1nc(C)cc(N2CCN(C(=O)c3ccc(F)c(-n4nc(C)cc4C)c3)CC2)n1
InChIInChI=1S/C23H27FN6O/c1-5-21-25-15(2)13-22(26-21)28-8-10-29(11-9-28)23(31)18-6-7-19(24)20(14-18)30-17(4)12-16(3)27-30/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyNAPGIHDPTGXINF-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.25
Rot. Bonds4

About [3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone

[3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 46971442) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is [3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID46971442
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name[3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCc1nc(C)cc(N2CCN(C(=O)c3ccc(F)c(-n4nc(C)cc4C)c3)CC2)n1
InChIInChI=1S/C23H27FN6O/c1-5-21-25-15(2)13-22(26-21)28-8-10-29(11-9-28)23(31)18-6-7-19(24)20(14-18)30-17(4)12-16(3)27-30/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyNAPGIHDPTGXINF-UHFFFAOYSA-N
XLogP3.25
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122337430
(3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 121072286
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 122337527
[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 100759265
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122338036
1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 4974832
[4-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 119520955
[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434091
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]piperazin-1-yl]-(furan-3-yl)methanone
CID 133273983
4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122338002
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122338042
(4-aminopiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone;hydrochloride
CID 119376909

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 46971442) is [3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone is CCc1nc(C)cc(N2CCN(C(=O)c3ccc(F)c(-n4nc(C)cc4C)c3)CC2)n1.
What is the InChIKey of [3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is NAPGIHDPTGXINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-5-21-25-15(2)13-22(26-21)28-8-10-29(11-9-28)23(31)18-6-7-19(24)20(14-18)30-17(4)12-16(3)27-30/h6-7,12-14H,5,8-11H2,1-4H3.
What are the key properties of [3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
[3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 422.51 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 46971442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).