N'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C18H31N5OS — CID 153339570

IUPACN'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCS(=O)N1CC=C(c2c(CN(C)CCNC)nn3c2CCC3)CC1
InChIInChI=1S/C18H31N5OS/c1-4-25(24)22-11-7-15(8-12-22)18-16(14-21(3)13-9-19-2)20-23-10-5-6-17(18)23/h7,19H,4-6,8-14H2,1-3H3
InChIKeyMAWMXZYMJDUDRH-UHFFFAOYSA-N
MW365.55 g/mol
LogP1.25
Rot. Bonds8

About N'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 153339570) has the molecular formula C18H31N5OS and a molecular weight of 365.55 g/mol. Its IUPAC name is N'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID153339570
Molecular FormulaC18H31N5OS
Molecular Weight365.55 g/mol
Exact Mass365.22
IUPAC NameN'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCS(=O)N1CC=C(c2c(CN(C)CCNC)nn3c2CCC3)CC1
InChIInChI=1S/C18H31N5OS/c1-4-25(24)22-11-7-15(8-12-22)18-16(14-21(3)13-9-19-2)20-23-10-5-6-17(18)23/h7,19H,4-6,8-14H2,1-3H3
InChIKeyMAWMXZYMJDUDRH-UHFFFAOYSA-N
XLogP1.25
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 153339570) is N'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CCS(=O)N1CC=C(c2c(CN(C)CCNC)nn3c2CCC3)CC1.
What is the InChIKey of N'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is MAWMXZYMJDUDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5OS/c1-4-25(24)22-11-7-15(8-12-22)18-16(14-21(3)13-9-19-2)20-23-10-5-6-17(18)23/h7,19H,4-6,8-14H2,1-3H3.
What are the key properties of N'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 365.55 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(1-ethylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 153339570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).