(2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane

C18H24ClN3 — CID 92878029

IUPAC(2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane
SMILESCc1nn(C)cc1CN1CCCCC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3/c1-14-16(12-21(2)20-14)13-22-11-5-3-4-6-18(22)15-7-9-17(19)10-8-15/h7-10,12,18H,3-6,11,13H2,1-2H3/t18-/m0/s1
InChIKeyKZGCNJNHFOQXBK-SFHVURJKSA-N
MW317.86 g/mol
LogP4.50
Rot. Bonds3

About (2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane

(2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane (PubChem CID 92878029) has the molecular formula C18H24ClN3 and a molecular weight of 317.86 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane
PubChem CID92878029
Molecular FormulaC18H24ClN3
Molecular Weight317.86 g/mol
Exact Mass317.17
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane
SMILESCc1nn(C)cc1CN1CCCCC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3/c1-14-16(12-21(2)20-14)13-22-11-5-3-4-6-18(22)15-7-9-17(19)10-8-15/h7-10,12,18H,3-6,11,13H2,1-2H3/t18-/m0/s1
InChIKeyKZGCNJNHFOQXBK-SFHVURJKSA-N
XLogP4.50
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane
CID 92878035
(2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane
CID 92878033
5-(4-chlorophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N,N-dimethylpyrimidin-2-amine
CID 110266137
[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]methanamine
CID 83089134
3-[(2S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
CID 92732249
1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine
CID 131703772
3-[(2R)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]pyridine
CID 95880993
2-[2-(4-chlorophenyl)azepan-1-yl]acetic acid
CID 119135905
2-[2-(4-chlorophenyl)pyrrolidin-1-yl]ethanamine
CID 25248409
2-(2-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine;hydrochloride
CID 120768961
1-[(2-methylphenyl)methyl]-2-pyridin-4-ylazepane
CID 112826237
[1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidin-2-yl]methanamine
CID 83089793

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane (CID 92878029) is (2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane is Cc1nn(C)cc1CN1CCCCC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane?
The InChIKey is KZGCNJNHFOQXBK-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24ClN3/c1-14-16(12-21(2)20-14)13-22-11-5-3-4-6-18(22)15-7-9-17(19)10-8-15/h7-10,12,18H,3-6,11,13H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane?
(2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane has a molecular weight of 317.86 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane is sourced from PubChem (CID 92878029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).