N-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide

C12H21F3N4O3S — CID 119111397

IUPACN-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide
SMILESCc1nn(C)c(OCC(F)(F)F)c1CNCCCNS(C)(=O)=O
InChIInChI=1S/C12H21F3N4O3S/c1-9-10(7-16-5-4-6-17-23(3,20)21)11(19(2)18-9)22-8-12(13,14)15/h16-17H,4-8H2,1-3H3
InChIKeyDXRCGLMDNIZMKU-UHFFFAOYSA-N
MW358.39 g/mol
LogP0.70
Rot. Bonds9

About N-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide

N-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide (PubChem CID 119111397) has the molecular formula C12H21F3N4O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is N-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide
PubChem CID119111397
Molecular FormulaC12H21F3N4O3S
Molecular Weight358.39 g/mol
Exact Mass358.13
IUPAC NameN-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide
SMILESCc1nn(C)c(OCC(F)(F)F)c1CNCCCNS(C)(=O)=O
InChIInChI=1S/C12H21F3N4O3S/c1-9-10(7-16-5-4-6-17-23(3,20)21)11(19(2)18-9)22-8-12(13,14)15/h16-17H,4-8H2,1-3H3
InChIKeyDXRCGLMDNIZMKU-UHFFFAOYSA-N
XLogP0.70
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide (CID 119111397) is N-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide is Cc1nn(C)c(OCC(F)(F)F)c1CNCCCNS(C)(=O)=O.
What is the InChIKey of N-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide?
The InChIKey is DXRCGLMDNIZMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O3S/c1-9-10(7-16-5-4-6-17-23(3,20)21)11(19(2)18-9)22-8-12(13,14)15/h16-17H,4-8H2,1-3H3.
What are the key properties of N-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide?
N-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide has a molecular weight of 358.39 g/mol, XLogP of 0.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 119111397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).