1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

C19H28N4O2 — CID 56896010

IUPAC1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(-n2cccn2)c(CN2CCOCC(CN(C)C)C2)c1
InChIInChI=1S/C19H28N4O2/c1-21(2)12-16-13-22(9-10-25-15-16)14-17-11-18(24-3)5-6-19(17)23-8-4-7-20-23/h4-8,11,16H,9-10,12-15H2,1-3H3
InChIKeyMAWKDEMQGPGYGQ-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.89
Rot. Bonds6

About 1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (PubChem CID 56896010) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
PubChem CID56896010
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(-n2cccn2)c(CN2CCOCC(CN(C)C)C2)c1
InChIInChI=1S/C19H28N4O2/c1-21(2)12-16-13-22(9-10-25-15-16)14-17-11-18(24-3)5-6-19(17)23-8-4-7-20-23/h4-8,11,16H,9-10,12-15H2,1-3H3
InChIKeyMAWKDEMQGPGYGQ-UHFFFAOYSA-N
XLogP1.89
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]ethanol
CID 16192378
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine
CID 16190912
1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,4-diazepane
CID 70735039
Morpholine, 4-(2-((1-(4-methoxyphenyl)-4-phenyl-1H-pyrazol-3-yl)oxy)ethyl)-, monohydrochloride
CID 3046909
Ethanamine, N,N-dimethyl-2-((4-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-3-yl)oxy)-, monohydrochloride
CID 3046919
Ethanamine, 2-((1,4-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)oxy)-N,N-dimethyl-, monohydrochloride
CID 3046929
Morpholine, 4-(2-((1,4-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)oxy)ethyl)-, monohydrochloride
CID 3046931
Ethanamine, 2-((1-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-pyrazol-3-yl)oxy)-N,N-dimethyl-, monohydrochloride
CID 3046937
1-Propanamine, 3-((1,4-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)oxy)-N,N-dimethyl-, monohydrochloride
CID 3046975
N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}tetrahydro-2H-pyran-4-amine
CID 45252995
2-[1-(4-methoxy-3-methylphenyl)-1H-pyrazol-4-yl]ethanol
CID 50949868
N-(4-methoxy-2-methylphenyl)-3-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propanamide
CID 50968220

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (CID 56896010) is 1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is COc1ccc(-n2cccn2)c(CN2CCOCC(CN(C)C)C2)c1.
What is the InChIKey of 1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is MAWKDEMQGPGYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-21(2)12-16-13-22(9-10-25-15-16)14-17-11-18(24-3)5-6-19(17)23-8-4-7-20-23/h4-8,11,16H,9-10,12-15H2,1-3H3.
What are the key properties of 1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 344.46 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 56896010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).