1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane

C18H25ClN4O — CID 136534336

IUPAC1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(Cc3c(Cl)cnn3C)CC2)cc1
InChIInChI=1S/C18H25ClN4O/c1-21-18(17(19)12-20-21)14-23-9-3-8-22(10-11-23)13-15-4-6-16(24-2)7-5-15/h4-7,12H,3,8-11,13-14H2,1-2H3
InChIKeyAXPUKUIEZQWYBE-UHFFFAOYSA-N
MW348.88 g/mol
LogP2.79
Rot. Bonds5

About 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane

1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 136534336) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID136534336
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(Cc3c(Cl)cnn3C)CC2)cc1
InChIInChI=1S/C18H25ClN4O/c1-21-18(17(19)12-20-21)14-23-9-3-8-22(10-11-23)13-15-4-6-16(24-2)7-5-15/h4-7,12H,3,8-11,13-14H2,1-2H3
InChIKeyAXPUKUIEZQWYBE-UHFFFAOYSA-N
XLogP2.79
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-[4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 86804190
1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane
CID 51075596
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
5-chloro-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 75424158
1-[(4-methoxyphenyl)methyl]-4-[(1-methylpiperidin-2-yl)methyl]piperazine
CID 75439284
2-(4-chloro-1-methylpyrazol-5-yl)-1-(4-methoxyphenyl)propan-2-ol
CID 114633954
(2,5-dimethylpyrazol-3-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56816524
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
N-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120842456

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane (CID 136534336) is 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane is COc1ccc(CN2CCCN(Cc3c(Cl)cnn3C)CC2)cc1.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is AXPUKUIEZQWYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O/c1-21-18(17(19)12-20-21)14-23-9-3-8-22(10-11-23)13-15-4-6-16(24-2)7-5-15/h4-7,12H,3,8-11,13-14H2,1-2H3.
What are the key properties of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane?
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 348.88 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 136534336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).