1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

C16H28N4O — CID 56822440

IUPAC1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCCCN1CCCN(C(=O)Cc2c(C)nn(C)c2C)CC1
InChIInChI=1S/C16H28N4O/c1-5-7-19-8-6-9-20(11-10-19)16(21)12-15-13(2)17-18(4)14(15)3/h5-12H2,1-4H3
InChIKeyHACJXNIKIHHAGQ-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.52
Rot. Bonds4

About 1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 56822440) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID56822440
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCCCN1CCCN(C(=O)Cc2c(C)nn(C)c2C)CC1
InChIInChI=1S/C16H28N4O/c1-5-7-19-8-6-9-20(11-10-19)16(21)12-15-13(2)17-18(4)14(15)3/h5-12H2,1-4H3
InChIKeyHACJXNIKIHHAGQ-UHFFFAOYSA-N
XLogP1.52
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(trimethyl-1H-pyrazol-4-yl)acetamide
CID 41031989
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 39935160
2-cyclopropyl-1-[3-[(dimethylamino)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
CID 97404991
2-cyclopropyl-1-[3-[(dimethylamino)methyl]-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
CID 97516891
4-(cyclopropylmethyl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-isopropyl-1,4-diazepan-5-one
CID 56862259
N,N-dimethyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-4-azepanamine
CID 56906568
N-methyl-7-oxo-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]azepane-2-carboxamide
CID 91908908
1-(4-Methyl-1,4-diazepan-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 40096226
1-Thiomorpholin-4-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 45828456
N,N-diethyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 45862482
N-methoxy-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 45862504
1-(4-Acetyl-1,4-diazepan-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 53508808

Frequently Asked Questions

What is the IUPAC name of 1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 56822440) is 1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is CCCN1CCCN(C(=O)Cc2c(C)nn(C)c2C)CC1.
What is the InChIKey of 1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is HACJXNIKIHHAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-5-7-19-8-6-9-20(11-10-19)16(21)12-15-13(2)17-18(4)14(15)3/h5-12H2,1-4H3.
What are the key properties of 1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 292.43 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propyl-1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 56822440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).