1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane

C18H26N4O2S — CID 135094833

IUPAC1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane
SMILESCc1cc(C)n(-c2cccc(CN3CCCN(S(C)(=O)=O)CC3)c2)n1
InChIInChI=1S/C18H26N4O2S/c1-15-12-16(2)22(19-15)18-7-4-6-17(13-18)14-20-8-5-9-21(11-10-20)25(3,23)24/h4,6-7,12-13H,5,8-11,14H2,1-3H3
InChIKeyFCQFLZDABQNYCN-UHFFFAOYSA-N
MW362.50 g/mol
LogP1.96
Rot. Bonds4

About 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane

1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane (PubChem CID 135094833) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane
PubChem CID135094833
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane
SMILESCc1cc(C)n(-c2cccc(CN3CCCN(S(C)(=O)=O)CC3)c2)n1
InChIInChI=1S/C18H26N4O2S/c1-15-12-16(2)22(19-15)18-7-4-6-17(13-18)14-20-8-5-9-21(11-10-20)25(3,23)24/h4,6-7,12-13H,5,8-11,14H2,1-3H3
InChIKeyFCQFLZDABQNYCN-UHFFFAOYSA-N
XLogP1.96
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-ethylphenyl)methyl]-4-methylsulfonylpiperazine
CID 118549589
3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 50950605
[(3R)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
CID 26326398
N-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 69225261
5-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 154565607
1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-pyridin-3-ylpiperidin-4-ol
CID 46967098
(3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341638
[5-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methanol
CID 74241965
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid;ethane
CID 144722920
3-[(3R)-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperidin-3-yl]-N-(2-fluorophenyl)propanamide
CID 42195090

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane (CID 135094833) is 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane is Cc1cc(C)n(-c2cccc(CN3CCCN(S(C)(=O)=O)CC3)c2)n1.
What is the InChIKey of 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane?
The InChIKey is FCQFLZDABQNYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-15-12-16(2)22(19-15)18-7-4-6-17(13-18)14-20-8-5-9-21(11-10-20)25(3,23)24/h4,6-7,12-13H,5,8-11,14H2,1-3H3.
What are the key properties of 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane?
1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane has a molecular weight of 362.50 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 135094833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).