(3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone

C12H19N3O2 — CID 62968876

IUPAC(3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCc1n[nH]c(C)c1C(=O)N1CCCOC(C)C1
InChIInChI=1S/C12H19N3O2/c1-8-7-15(5-4-6-17-8)12(16)11-9(2)13-14-10(11)3/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyQSNRFDZIOTVRKP-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.28
Rot. Bonds1

About (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone

(3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 62968876) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID62968876
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name(3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCc1n[nH]c(C)c1C(=O)N1CCCOC(C)C1
InChIInChI=1S/C12H19N3O2/c1-8-7-15(5-4-6-17-8)12(16)11-9(2)13-14-10(11)3/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyQSNRFDZIOTVRKP-UHFFFAOYSA-N
XLogP1.28
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethyl-1H-pyrazol-4-yl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 104976335
(3,5-dimethyl-1H-pyrazol-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205635
(3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone
CID 115617368
1-[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 55003136
(3,4-dihydroxypyrrolidin-1-yl)-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 106673072
(2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 103890430
(3-amino-4-methylpyrrolidin-1-yl)-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 103575800
(7-methyl-2H-indazol-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 146102333
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 79026084
2-methyl-1,4-oxazepane-4-carboxamide
CID 62973061
(3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114238132
(3,5-dimethyl-1H-pyrazol-4-yl)-(4-methoxypiperidin-1-yl)methanone
CID 43582071

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 62968876) is (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone is Cc1n[nH]c(C)c1C(=O)N1CCCOC(C)C1.
What is the InChIKey of (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is QSNRFDZIOTVRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8-7-15(5-4-6-17-8)12(16)11-9(2)13-14-10(11)3/h8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
(3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 237.30 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1H-pyrazol-4-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62968876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).