1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C17H30N4O — CID 56906568

IUPAC1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCC(N(C)C)CC1
InChIInChI=1S/C17H30N4O/c1-13-16(14(2)20(5)18-13)8-9-17(22)21-11-6-7-15(10-12-21)19(3)4/h15H,6-12H2,1-5H3
InChIKeyDXRFUYOUIYXNAK-UHFFFAOYSA-N
MW306.45 g/mol
LogP1.91
Rot. Bonds4

About 1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 56906568) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID56906568
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCC(N(C)C)CC1
InChIInChI=1S/C17H30N4O/c1-13-16(14(2)20(5)18-13)8-9-17(22)21-11-6-7-15(10-12-21)19(3)4/h15H,6-12H2,1-5H3
InChIKeyDXRFUYOUIYXNAK-UHFFFAOYSA-N
XLogP1.91
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

1-cycloheptyl-N-methyl-6-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 24793140
1-cycloheptyl-N-isopropyl-6-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxamide
CID 24793825
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N,N-dimethylpropanamide
CID 45807788
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-cyclopropyl-N-propan-2-ylpropanamide
CID 53512119
4-{3-[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]-3-oxopropyl}-1,3,5-trimethyl-1H-pyrazole
CID 70712324
(1R*,5R*)-6-(2-methoxyethyl)-3-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133115034
N-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 91910808
1-[4-(2-methoxyethyl)piperidino]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1-propanone
CID 53150916
8-[3-(1,3,5-Trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one
CID 110201632
1-(4-Acetylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 34840010
1-(4-Methyl-1,4-diazepan-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 40096226
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N,N-dimethylpropanamide;hydrochloride
CID 45807787

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 56906568) is 1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCCC(N(C)C)CC1.
What is the InChIKey of 1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is DXRFUYOUIYXNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-13-16(14(2)20(5)18-13)8-9-17(22)21-11-6-7-15(10-12-21)19(3)4/h15H,6-12H2,1-5H3.
What are the key properties of 1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 306.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 56906568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).