(2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane

C18H24ClN3O — CID 92565979

IUPAC(2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane
SMILESCOc1cccc(CN2CCCCC[C@H]2c2c(Cl)cnn2C)c1
InChIInChI=1S/C18H24ClN3O/c1-21-18(16(19)12-20-21)17-9-4-3-5-10-22(17)13-14-7-6-8-15(11-14)23-2/h6-8,11-12,17H,3-5,9-10,13H2,1-2H3/t17-/m0/s1
InChIKeyJVHKTQPODJOONS-KRWDZBQOSA-N
MW333.86 g/mol
LogP4.20
Rot. Bonds4

About (2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane

(2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane (PubChem CID 92565979) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is (2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane.

Molecular Properties

Compound Name(2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane
PubChem CID92565979
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name(2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane
SMILESCOc1cccc(CN2CCCCC[C@H]2c2c(Cl)cnn2C)c1
InChIInChI=1S/C18H24ClN3O/c1-21-18(16(19)12-20-21)17-9-4-3-5-10-22(17)13-14-7-6-8-15(11-14)23-2/h6-8,11-12,17H,3-5,9-10,13H2,1-2H3/t17-/m0/s1
InChIKeyJVHKTQPODJOONS-KRWDZBQOSA-N
XLogP4.20
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[2-(4-chloro-1-methylpyrazol-5-yl)azepan-1-yl]methyl]phenyl]acetamide
CID 56832365
2-(chloromethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 63386922
4-[(2R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole
CID 95611782
1-[(3-methoxyphenyl)methyl]-2-(1H-pyrazol-5-yl)piperidine
CID 110096187
4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 122138322
4-[(2R)-1-[(3-methoxyphenyl)methyl]piperidin-2-yl]pyrimidin-2-amine
CID 95844879
2-(3,4-dimethoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine
CID 134001112
1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
1-[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 55138843
(1S)-1-[(2R)-1-[(3-methoxyphenyl)methyl]piperidin-2-yl]ethanol
CID 95342192
2-(2-chlorophenyl)-1-[(4-chlorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1,3-diazinane
CID 20857150
(2S)-2-(2-chlorophenyl)-1-[(4-chlorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1,3-diazinane
CID 92569496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane?
The IUPAC name of (2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane (CID 92565979) is (2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane.
What is the SMILES notation for (2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane?
The canonical SMILES for (2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane is COc1cccc(CN2CCCCC[C@H]2c2c(Cl)cnn2C)c1.
What is the InChIKey of (2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane?
The InChIKey is JVHKTQPODJOONS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-21-18(16(19)12-20-21)17-9-4-3-5-10-22(17)13-14-7-6-8-15(11-14)23-2/h6-8,11-12,17H,3-5,9-10,13H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane?
(2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane has a molecular weight of 333.86 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-1-methylpyrazol-5-yl)-1-[(3-methoxyphenyl)methyl]azepane is sourced from PubChem (CID 92565979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).