(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine

C19H26FN3O2S — CID 8995223

IUPAC(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C19H26FN3O2S/c1-13-19(11-22(4)14(2)16-5-7-17(20)8-6-16)15(3)23(21-13)18-9-10-26(24,25)12-18/h5-8,14,18H,9-12H2,1-4H3/t14-,18+/m0/s1
InChIKeyMVHQTTAPRNKWAH-KBXCAEBGSA-N
MW379.50 g/mol
LogP3.19
Rot. Bonds5

About (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine

(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine (PubChem CID 8995223) has the molecular formula C19H26FN3O2S and a molecular weight of 379.50 g/mol. Its IUPAC name is (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine
PubChem CID8995223
Molecular FormulaC19H26FN3O2S
Molecular Weight379.50 g/mol
Exact Mass379.17
IUPAC Name(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C19H26FN3O2S/c1-13-19(11-22(4)14(2)16-5-7-17(20)8-6-16)15(3)23(21-13)18-9-10-26(24,25)12-18/h5-8,14,18H,9-12H2,1-4H3/t14-,18+/m0/s1
InChIKeyMVHQTTAPRNKWAH-KBXCAEBGSA-N
XLogP3.19
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 8994662
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine
CID 8995207
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
(2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 51684127
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
CID 7671617
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 8995163
(2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 124816357
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine
CID 8995033
4-(difluoromethoxy)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 31544872
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-5-nitropyridin-2-amine
CID 16796299

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine?
The IUPAC name of (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine (CID 8995223) is (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine?
The canonical SMILES for (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine?
The InChIKey is MVHQTTAPRNKWAH-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H26FN3O2S/c1-13-19(11-22(4)14(2)16-5-7-17(20)8-6-16)15(3)23(21-13)18-9-10-26(24,25)12-18/h5-8,14,18H,9-12H2,1-4H3/t14-,18+/m0/s1.
What are the key properties of (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine?
(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine has a molecular weight of 379.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 8995223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).