N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide

C13H21N3O3S — CID 97148381

IUPACN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide
SMILESCCCn1ncc(C(=O)NC[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H21N3O3S/c1-3-5-16-10(2)12(8-15-16)13(17)14-7-11-4-6-20(18,19)9-11/h8,11H,3-7,9H2,1-2H3,(H,14,17)/t11-/m1/s1
InChIKeyYNWAMUOBMODDPR-LLVKDONJSA-N
MW299.40 g/mol
LogP0.77
Rot. Bonds5

About N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide (PubChem CID 97148381) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide
PubChem CID97148381
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide
SMILESCCCn1ncc(C(=O)NC[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H21N3O3S/c1-3-5-16-10(2)12(8-15-16)13(17)14-7-11-4-6-20(18,19)9-11/h8,11H,3-7,9H2,1-2H3,(H,14,17)/t11-/m1/s1
InChIKeyYNWAMUOBMODDPR-LLVKDONJSA-N
XLogP0.77
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.77
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-methyl-1-propylpyrazole-4-carboxamide?
The IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide (CID 97148381) is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide is CCCn1ncc(C(=O)NC[C@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide?
The InChIKey is YNWAMUOBMODDPR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-3-5-16-10(2)12(8-15-16)13(17)14-7-11-4-6-20(18,19)9-11/h8,11H,3-7,9H2,1-2H3,(H,14,17)/t11-/m1/s1.
What are the key properties of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide?
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 0.77, 5 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-methyl-1-propylpyrazole-4-carboxamide is sourced from PubChem (CID 97148381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).