N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine

C14H25N3O2S — CID 164639098

IUPACN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine
SMILESCCc1c(NC[C@H]2CCS(=O)(=O)C2)cnn1CC(C)C
InChIInChI=1S/C14H25N3O2S/c1-4-14-13(8-16-17(14)9-11(2)3)15-7-12-5-6-20(18,19)10-12/h8,11-12,15H,4-7,9-10H2,1-3H3/t12-/m1/s1
InChIKeyUMMNJJYXEIFNKE-GFCCVEGCSA-N
MW299.44 g/mol
LogP1.95
Rot. Bonds6

About N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine (PubChem CID 164639098) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine.

Molecular Properties

Compound NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine
PubChem CID164639098
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine
SMILESCCc1c(NC[C@H]2CCS(=O)(=O)C2)cnn1CC(C)C
InChIInChI=1S/C14H25N3O2S/c1-4-14-13(8-16-17(14)9-11(2)3)15-7-12-5-6-20(18,19)10-12/h8,11-12,15H,4-7,9-10H2,1-3H3/t12-/m1/s1
InChIKeyUMMNJJYXEIFNKE-GFCCVEGCSA-N
XLogP1.95
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine?
The IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine (CID 164639098) is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine.
What is the SMILES notation for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine?
The canonical SMILES for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine is CCc1c(NC[C@H]2CCS(=O)(=O)C2)cnn1CC(C)C.
What is the InChIKey of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine?
The InChIKey is UMMNJJYXEIFNKE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-4-14-13(8-16-17(14)9-11(2)3)15-7-12-5-6-20(18,19)10-12/h8,11-12,15H,4-7,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine?
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine has a molecular weight of 299.44 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine is sourced from PubChem (CID 164639098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).