1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane

C17H21F2N3 — CID 46952899

IUPAC1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
SMILESCn1ccc(C2CCCCCN2Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C17H21F2N3/c1-21-10-8-16(20-21)17-5-3-2-4-9-22(17)12-13-6-7-14(18)15(19)11-13/h6-8,10-11,17H,2-5,9,12H2,1H3
InChIKeyAUJMVCBYNSJNGP-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.82
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane

1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane (PubChem CID 46952899) has the molecular formula C17H21F2N3 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
PubChem CID46952899
Molecular FormulaC17H21F2N3
Molecular Weight305.37 g/mol
Exact Mass305.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
SMILESCn1ccc(C2CCCCCN2Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C17H21F2N3/c1-21-10-8-16(20-21)17-5-3-2-4-9-22(17)12-13-6-7-14(18)15(19)11-13/h6-8,10-11,17H,2-5,9,12H2,1H3
InChIKeyAUJMVCBYNSJNGP-UHFFFAOYSA-N
XLogP3.82
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 92567229
1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952888
2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
CID 92567238
2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
CID 92567225
2-methyl-6-[[2-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]quinoline
CID 166296007
4-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]pyrimidin-2-amine
CID 127244815
3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92732080
4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline
CID 46952906
2-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-6-imidazol-1-ylpyridine
CID 95815752
1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952896
5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-4-methyl-1H-pyrazole
CID 95826979
5-[5-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole
CID 136766152

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane (CID 46952899) is 1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane is Cn1ccc(C2CCCCCN2Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
The InChIKey is AUJMVCBYNSJNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3/c1-21-10-8-16(20-21)17-5-3-2-4-9-22(17)12-13-6-7-14(18)15(19)11-13/h6-8,10-11,17H,2-5,9,12H2,1H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane has a molecular weight of 305.37 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane is sourced from PubChem (CID 46952899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).