1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine

C14H23N5O3S — CID 60502592

IUPAC1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCC2(N3CCOCC3)CCSC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N5O3S/c1-11-12(19(20)21)13(17(2)16-11)15-9-14(3-8-23-10-14)18-4-6-22-7-5-18/h15H,3-10H2,1-2H3
InChIKeyUXTSCYWNNCQBAV-UHFFFAOYSA-N
MW341.44 g/mol
LogP1.26
Rot. Bonds5

About 1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine

1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine (PubChem CID 60502592) has the molecular formula C14H23N5O3S and a molecular weight of 341.44 g/mol. Its IUPAC name is 1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine
PubChem CID60502592
Molecular FormulaC14H23N5O3S
Molecular Weight341.44 g/mol
Exact Mass341.15
IUPAC Name1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCC2(N3CCOCC3)CCSC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N5O3S/c1-11-12(19(20)21)13(17(2)16-11)15-9-14(3-8-23-10-14)18-4-6-22-7-5-18/h15H,3-10H2,1-2H3
InChIKeyUXTSCYWNNCQBAV-UHFFFAOYSA-N
XLogP1.26
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine (CID 60502592) is 1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine is Cc1nn(C)c(NCC2(N3CCOCC3)CCSC2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine?
The InChIKey is UXTSCYWNNCQBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3S/c1-11-12(19(20)21)13(17(2)16-11)15-9-14(3-8-23-10-14)18-4-6-22-7-5-18/h15H,3-10H2,1-2H3.
What are the key properties of 1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine?
1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine has a molecular weight of 341.44 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 60502592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).