(3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide

C14H20N4O4S — CID 95577778

IUPAC(3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide
SMILESCc1c(C(=O)N2CC[C@H](C(N)=O)C2)cnn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N4O4S/c1-9-12(14(20)17-4-2-10(7-17)13(15)19)6-16-18(9)11-3-5-23(21,22)8-11/h6,10-11H,2-5,7-8H2,1H3,(H2,15,19)/t10-,11-/m0/s1
InChIKeyGPUDPKIYGMBTSJ-QWRGUYRKSA-N
MW340.41 g/mol
LogP-0.50
Rot. Bonds3

About (3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide

(3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 95577778) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is (3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide
PubChem CID95577778
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name(3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide
SMILESCc1c(C(=O)N2CC[C@H](C(N)=O)C2)cnn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N4O4S/c1-9-12(14(20)17-4-2-10(7-17)13(15)19)6-16-18(9)11-3-5-23(21,22)8-11/h6,10-11H,2-5,7-8H2,1H3,(H2,15,19)/t10-,11-/m0/s1
InChIKeyGPUDPKIYGMBTSJ-QWRGUYRKSA-N
XLogP-0.50
TPSA115.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide (CID 95577778) is (3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide is Cc1c(C(=O)N2CC[C@H](C(N)=O)C2)cnn1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is GPUDPKIYGMBTSJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-9-12(14(20)17-4-2-10(7-17)13(15)19)6-16-18(9)11-3-5-23(21,22)8-11/h6,10-11H,2-5,7-8H2,1H3,(H2,15,19)/t10-,11-/m0/s1.
What are the key properties of (3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide?
(3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 340.41 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 95577778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).