(1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C12H20N4O3S — CID 47027844

IUPAC(1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1c(C(=O)N2CCCN(S(C)(=O)=O)CC2)cnn1C
InChIInChI=1S/C12H20N4O3S/c1-10-11(9-13-14(10)2)12(17)15-5-4-6-16(8-7-15)20(3,18)19/h9H,4-8H2,1-3H3
InChIKeyYMZDEGJRAYIGCJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.16
Rot. Bonds2

About (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

(1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 47027844) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID47027844
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name(1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1c(C(=O)N2CCCN(S(C)(=O)=O)CC2)cnn1C
InChIInChI=1S/C12H20N4O3S/c1-10-11(9-13-14(10)2)12(17)15-5-4-6-16(8-7-15)20(3,18)19/h9H,4-8H2,1-3H3
InChIKeyYMZDEGJRAYIGCJ-UHFFFAOYSA-N
XLogP-0.16
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,5-dimethyl-N,N-dipropylpyrazole-4-carboxamide
CID 51076097
1-[4-(1-Tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56814051
(1R*,5R*)-6-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133114118
1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(1-pyrrolidinylsulfonyl)piperazine
CID 72855393
N-{4-[(Dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 91911097
(1-Ethyl-5-methylpyrazol-4-yl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91921485
(1-ethyl-5-methylpyrazol-4-yl)-[(1S,6R)-8-methylsulfonyl-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 124044313
CID 134790872
CID 134790872
1,5-dimethyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-4-carboxamide
CID 45808902
(1R,5R)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70755159
N-[(2S)-butan-2-yl]sulfonyl-1,5-dimethylpyrazole-4-carboxamide
CID 97351296
[1-Ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(6-methyl-1-oxo-1,4-thiazepan-4-yl)methanone
CID 121551450

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 47027844) is (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is Cc1c(C(=O)N2CCCN(S(C)(=O)=O)CC2)cnn1C.
What is the InChIKey of (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is YMZDEGJRAYIGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-10-11(9-13-14(10)2)12(17)15-5-4-6-16(8-7-15)20(3,18)19/h9H,4-8H2,1-3H3.
What are the key properties of (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
(1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 300.38 g/mol, XLogP of -0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 47027844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).