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

C15H23N3O4S — CID 97313449

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NC[C@H]2CCCOC2)cnn1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O4S/c1-11-14(15(19)16-7-12-3-2-5-22-9-12)8-17-18(11)13-4-6-23(20,21)10-13/h8,12-13H,2-7,9-10H2,1H3,(H,16,19)/t12-,13-/m1/s1
InChIKeyAVJBHWOUERIGRD-CHWSQXEVSA-N
MW341.43 g/mol
LogP0.71
Rot. Bonds4

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

1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide (PubChem CID 97313449) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide
PubChem CID97313449
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NC[C@H]2CCCOC2)cnn1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O4S/c1-11-14(15(19)16-7-12-3-2-5-22-9-12)8-17-18(11)13-4-6-23(20,21)10-13/h8,12-13H,2-7,9-10H2,1H3,(H,16,19)/t12-,13-/m1/s1
InChIKeyAVJBHWOUERIGRD-CHWSQXEVSA-N
XLogP0.71
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide
CID 97311808
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
CID 94237851
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 94237847
N-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656
N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383613
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide
CID 97314724
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide
CID 110383680
N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383689
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 110383617
N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383673
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383720
N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383674

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide (CID 97313449) is 1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide is Cc1c(C(=O)NC[C@H]2CCCOC2)cnn1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is AVJBHWOUERIGRD-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-11-14(15(19)16-7-12-3-2-5-22-9-12)8-17-18(11)13-4-6-23(20,21)10-13/h8,12-13H,2-7,9-10H2,1H3,(H,16,19)/t12-,13-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 341.43 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 97313449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).