3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

C17H23N5O2 — CID 110115289

IUPAC3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCn1nccc1CCC(=O)N1CCOCC(Cc2ccncn2)C1
InChIInChI=1S/C17H23N5O2/c1-21-16(5-7-20-21)2-3-17(23)22-8-9-24-12-14(11-22)10-15-4-6-18-13-19-15/h4-7,13-14H,2-3,8-12H2,1H3
InChIKeyKEZWWIZHTNZLQM-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.86
Rot. Bonds5

About 3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (PubChem CID 110115289) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
PubChem CID110115289
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCn1nccc1CCC(=O)N1CCOCC(Cc2ccncn2)C1
InChIInChI=1S/C17H23N5O2/c1-21-16(5-7-20-21)2-3-17(23)22-8-9-24-12-14(11-22)10-15-4-6-18-13-19-15/h4-7,13-14H,2-3,8-12H2,1H3
InChIKeyKEZWWIZHTNZLQM-UHFFFAOYSA-N
XLogP0.86
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-fluoropyrimidin-2-yl)-4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-1,4-diazepane
CID 138377938
2-({1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}oxy)pyrimidine
CID 50971066
3-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S,4S)-3-[(pyrimidin-4-yl)amino]oxan-4-yl]propanamide
CID 132402054
7-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4-morpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56887513
4-morpholin-4-yl-7-[3-(1H-pyrazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56898442
7-acetyl-2-(ethoxymethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56918482
5-(2-methyl-4-pyrimidinyl)-2-[3-(4-morpholinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 70785678
4-isopropyl-6-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}pyrimidin-2-amine
CID 77080117
2-methoxy-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 95840957
2-methoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 95840958
6-[[(6R)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide
CID 95848115
6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide
CID 95848116

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The IUPAC name of 3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (CID 110115289) is 3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The canonical SMILES for 3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is Cn1nccc1CCC(=O)N1CCOCC(Cc2ccncn2)C1.
What is the InChIKey of 3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The InChIKey is KEZWWIZHTNZLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-21-16(5-7-20-21)2-3-17(23)22-8-9-24-12-14(11-22)10-15-4-6-18-13-19-15/h4-7,13-14H,2-3,8-12H2,1H3.
What are the key properties of 3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one has a molecular weight of 329.40 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrazol-3-yl)-1-[6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is sourced from PubChem (CID 110115289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).