1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide

C16H27N5O2 — CID 110098500

IUPAC1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(Cc2cnn(C)c2C)CC(C(=O)N(C)C)C1
InChIInChI=1S/C16H27N5O2/c1-12-14(8-17-19(12)5)9-20-6-7-21(13(2)22)11-15(10-20)16(23)18(3)4/h8,15H,6-7,9-11H2,1-5H3
InChIKeyOXGCCCIRGNCIEC-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.10
Rot. Bonds3

About 1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide

1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide (PubChem CID 110098500) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide
PubChem CID110098500
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(Cc2cnn(C)c2C)CC(C(=O)N(C)C)C1
InChIInChI=1S/C16H27N5O2/c1-12-14(8-17-19(12)5)9-20-6-7-21(13(2)22)11-15(10-20)16(23)18(3)4/h8,15H,6-7,9-11H2,1-5H3
InChIKeyOXGCCCIRGNCIEC-UHFFFAOYSA-N
XLogP0.10
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide
CID 125008024
(6R)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide
CID 125008025
1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
CID 110098547
N-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)cyclobutanecarboxamide
CID 164629294
N-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]acetamide
CID 99589276
N-[1-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide
CID 129328085
1-[(3R)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 124999677
2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]acetic acid
CID 79596226
2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxoacetamide
CID 56877731
[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 4776530
1-acetyl-N,N-dimethylpyrrolidine-3-carboxamide
CID 130660566
1-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 119101550

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide (CID 110098500) is 1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide is CC(=O)N1CCN(Cc2cnn(C)c2C)CC(C(=O)N(C)C)C1.
What is the InChIKey of 1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide?
The InChIKey is OXGCCCIRGNCIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-12-14(8-17-19(12)5)9-20-6-7-21(13(2)22)11-15(10-20)16(23)18(3)4/h8,15H,6-7,9-11H2,1-5H3.
What are the key properties of 1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide?
1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide has a molecular weight of 321.43 g/mol, XLogP of 0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 110098500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).