1-[4-(dimethylamino)azepan-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

C16H28N4O — CID 56917995

IUPAC1-[4-(dimethylamino)azepan-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2CCCC(N(C)C)CC2)c1C
InChIInChI=1S/C16H28N4O/c1-12-13(2)17-18-15(12)7-8-16(21)20-10-5-6-14(9-11-20)19(3)4/h14H,5-11H2,1-4H3,(H,17,18)
InChIKeyLYMUFHQRFWUWJM-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.90
Rot. Bonds4

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

1-[4-(dimethylamino)azepan-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one (PubChem CID 56917995) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-[4-(dimethylamino)azepan-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)azepan-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
PubChem CID56917995
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-[4-(dimethylamino)azepan-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2CCCC(N(C)C)CC2)c1C
InChIInChI=1S/C16H28N4O/c1-12-13(2)17-18-15(12)7-8-16(21)20-10-5-6-14(9-11-20)19(3)4/h14H,5-11H2,1-4H3,(H,17,18)
InChIKeyLYMUFHQRFWUWJM-UHFFFAOYSA-N
XLogP1.90
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)azepan-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[4-(dimethylamino)azepan-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one (CID 56917995) is 1-[4-(dimethylamino)azepan-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(dimethylamino)azepan-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(dimethylamino)azepan-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one is Cc1[nH]nc(CCC(=O)N2CCCC(N(C)C)CC2)c1C.
What is the InChIKey of 1-[4-(dimethylamino)azepan-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The InChIKey is LYMUFHQRFWUWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-12-13(2)17-18-15(12)7-8-16(21)20-10-5-6-14(9-11-20)19(3)4/h14H,5-11H2,1-4H3,(H,17,18).
What are the key properties of 1-[4-(dimethylamino)azepan-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
1-[4-(dimethylamino)azepan-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one has a molecular weight of 292.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)azepan-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one is sourced from PubChem (CID 56917995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).