1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

C20H25N5O2 — CID 90649665

IUPAC1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCN(c3nc4ccccc4o3)CC2)n1
InChIInChI=1S/C20H25N5O2/c1-15-14-16(2)25(22-15)9-5-8-19(26)23-10-12-24(13-11-23)20-21-17-6-3-4-7-18(17)27-20/h3-4,6-7,14H,5,8-13H2,1-2H3
InChIKeyXTHVUKSZSPTWKK-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.77
Rot. Bonds5

About 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 90649665) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID90649665
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCN(c3nc4ccccc4o3)CC2)n1
InChIInChI=1S/C20H25N5O2/c1-15-14-16(2)25(22-15)9-5-8-19(26)23-10-12-24(13-11-23)20-21-17-6-3-4-7-18(17)27-20/h3-4,6-7,14H,5,8-13H2,1-2H3
InChIKeyXTHVUKSZSPTWKK-UHFFFAOYSA-N
XLogP2.77
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 138384993
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 171357656
(3S,4R)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70749566
4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120596631
4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one
CID 96573982
1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 102602842
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
CID 77088988
2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate
CID 11992420
1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 102166636
4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one
CID 110108127
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2981929

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 90649665) is 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1cc(C)n(CCCC(=O)N2CCN(c3nc4ccccc4o3)CC2)n1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is XTHVUKSZSPTWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-15-14-16(2)25(22-15)9-5-8-19(26)23-10-12-24(13-11-23)20-21-17-6-3-4-7-18(17)27-20/h3-4,6-7,14H,5,8-13H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 367.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 90649665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).