N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide

C18H22FN3O3S — CID 7671617

IUPACN-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccccc1F
InChIInChI=1S/C18H22FN3O3S/c1-12-16(10-21(3)18(23)15-6-4-5-7-17(15)19)13(2)22(20-12)14-8-9-26(24,25)11-14/h4-7,14H,8-11H2,1-3H3/t14-/m0/s1
InChIKeySURBNAKDQVQAEO-AWEZNQCLSA-N
MW379.46 g/mol
LogP2.27
Rot. Bonds4

About N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide

N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide (PubChem CID 7671617) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
PubChem CID7671617
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC NameN-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccccc1F
InChIInChI=1S/C18H22FN3O3S/c1-12-16(10-21(3)18(23)15-6-4-5-7-17(15)19)13(2)22(20-12)14-8-9-26(24,25)11-14/h4-7,14H,8-11H2,1-3H3/t14-/m0/s1
InChIKeySURBNAKDQVQAEO-AWEZNQCLSA-N
XLogP2.27
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 43074837
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
CID 31548113
4-(difluoromethoxy)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 31544872
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-3-[5-(2-fluorophenyl)furan-2-yl]-N-methylpropanamide
CID 40891378
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-3-[5-(2-fluorophenyl)furan-2-yl]-N-methylpropanamide
CID 40891377
2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
CID 9194549
1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 24528970
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(5-methylpyrazol-1-yl)benzamide
CID 17429870
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 17411404
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-phenylphenoxy)acetamide
CID 41013494
4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 31548713

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide (CID 7671617) is N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccccc1F.
What is the InChIKey of N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide?
The InChIKey is SURBNAKDQVQAEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-12-16(10-21(3)18(23)15-6-4-5-7-17(15)19)13(2)22(20-12)14-8-9-26(24,25)11-14/h4-7,14H,8-11H2,1-3H3/t14-/m0/s1.
What are the key properties of N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide?
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide has a molecular weight of 379.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 7671617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).