3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one

C16H27N5O3S — CID 118786204

IUPAC3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C16H27N5O3S/c1-15-5-7-17-21(15)12-6-16(22)18-8-4-11-20(14-13-18)25(23,24)19-9-2-3-10-19/h5,7H,2-4,6,8-14H2,1H3
InChIKeyZQTYXKLUNBHGND-UHFFFAOYSA-N
MW369.49 g/mol
LogP0.46
Rot. Bonds5

About 3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one

3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 118786204) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID118786204
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C16H27N5O3S/c1-15-5-7-17-21(15)12-6-16(22)18-8-4-11-20(14-13-18)25(23,24)19-9-2-3-10-19/h5,7H,2-4,6,8-14H2,1H3
InChIKeyZQTYXKLUNBHGND-UHFFFAOYSA-N
XLogP0.46
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one (CID 118786204) is 3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one is Cc1ccnn1CCC(=O)N1CCCN(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of 3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is ZQTYXKLUNBHGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-15-5-7-17-21(15)12-6-16(22)18-8-4-11-20(14-13-18)25(23,24)19-9-2-3-10-19/h5,7H,2-4,6,8-14H2,1H3.
What are the key properties of 3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 369.49 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylpyrazol-1-yl)-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 118786204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).