[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

C16H24N6O3S — CID 91629435

IUPAC[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C16H24N6O3S/c1-12-15(13(2)20(4)18-12)16(23)21-6-5-7-22(9-8-21)26(24,25)14-10-17-19(3)11-14/h10-11H,5-9H2,1-4H3
InChIKeyOSTRHFUPISNMTH-UHFFFAOYSA-N
MW380.47 g/mol
LogP0.31
Rot. Bonds3

About [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 91629435) has the molecular formula C16H24N6O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID91629435
Molecular FormulaC16H24N6O3S
Molecular Weight380.47 g/mol
Exact Mass380.16
IUPAC Name[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C16H24N6O3S/c1-12-15(13(2)20(4)18-12)16(23)21-6-5-7-22(9-8-21)26(24,25)14-10-17-19(3)11-14/h10-11H,5-9H2,1-4H3
InChIKeyOSTRHFUPISNMTH-UHFFFAOYSA-N
XLogP0.31
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(1-Ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 53575263
(4-Ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 56802273
(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)(4-propyl-1,2,3-thiadiazol-5-yl)methanone
CID 86266959
3-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepan-1-yl}-N,N-dimethylpropane-1-sulfonamide
CID 134708868
1-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N,3-dimethylpyrazole-4-carboxamide
CID 17020489
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1,3,5-tetramethylpyrazole-4-carboxamide
CID 19477955
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N,1,3,5-tetramethylpyrazole-4-carboxamide
CID 19477957
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N,1,3,5-tetramethylpyrazole-4-carboxamide
CID 19477958
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1,3,5-tetramethylpyrazole-4-carboxamide
CID 19477959
N-[(1-ethylpyrazol-4-yl)methyl]-N,1,3,5-tetramethylpyrazole-4-carboxamide
CID 19477960
N,1,3,5-tetramethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19477961
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-N,3,5-trimethylpyrazole-4-carboxamide
CID 19477977

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 91629435) is [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is OSTRHFUPISNMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O3S/c1-12-15(13(2)20(4)18-12)16(23)21-6-5-7-22(9-8-21)26(24,25)14-10-17-19(3)11-14/h10-11H,5-9H2,1-4H3.
What are the key properties of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 380.47 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 91629435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).