3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine

C19H34N4O2S — CID 139451528

IUPAC3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine
SMILESCCS(=O)(=O)C1CCC(c2c(CC(CNC)NC)nn3c2CCC3)CC1
InChIInChI=1S/C19H34N4O2S/c1-4-26(24,25)16-9-7-14(8-10-16)19-17(12-15(21-3)13-20-2)22-23-11-5-6-18(19)23/h14-16,20-21H,4-13H2,1-3H3
InChIKeyOCOVKWNXRTYJBX-UHFFFAOYSA-N
MW382.57 g/mol
LogP1.64
Rot. Bonds8

About 3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine

3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine (PubChem CID 139451528) has the molecular formula C19H34N4O2S and a molecular weight of 382.57 g/mol. Its IUPAC name is 3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine
PubChem CID139451528
Molecular FormulaC19H34N4O2S
Molecular Weight382.57 g/mol
Exact Mass382.24
IUPAC Name3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine
SMILESCCS(=O)(=O)C1CCC(c2c(CC(CNC)NC)nn3c2CCC3)CC1
InChIInChI=1S/C19H34N4O2S/c1-4-26(24,25)16-9-7-14(8-10-16)19-17(12-15(21-3)13-20-2)22-23-11-5-6-18(19)23/h14-16,20-21H,4-13H2,1-3H3
InChIKeyOCOVKWNXRTYJBX-UHFFFAOYSA-N
XLogP1.64
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine?
The IUPAC name of 3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine (CID 139451528) is 3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine is CCS(=O)(=O)C1CCC(c2c(CC(CNC)NC)nn3c2CCC3)CC1.
What is the InChIKey of 3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine?
The InChIKey is OCOVKWNXRTYJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2S/c1-4-26(24,25)16-9-7-14(8-10-16)19-17(12-15(21-3)13-20-2)22-23-11-5-6-18(19)23/h14-16,20-21H,4-13H2,1-3H3.
What are the key properties of 3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine?
3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine has a molecular weight of 382.57 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylsulfonylcyclohexyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-1-N,2-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 139451528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).