(3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide

C19H27ClN4O2S+2 — CID 8971494

IUPAC(3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C[NH+]1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H25ClN4O2S/c1-15-18(19(20)24(21-15)16-5-3-2-4-6-16)13-22-8-10-23(11-9-22)17-7-12-27(25,26)14-17/h2-6,17H,7-14H2,1H3/p+2/t17-/m1/s1
InChIKeyWIHGEVNKKDLTLZ-QGZVFWFLSA-P
MW410.97 g/mol
LogP-0.70
Rot. Bonds4

About (3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide

(3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide (PubChem CID 8971494) has the molecular formula C19H27ClN4O2S+2 and a molecular weight of 410.97 g/mol. Its IUPAC name is (3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide
PubChem CID8971494
Molecular FormulaC19H27ClN4O2S+2
Molecular Weight410.97 g/mol
Exact Mass410.15
IUPAC Name(3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C[NH+]1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H25ClN4O2S/c1-15-18(19(20)24(21-15)16-5-3-2-4-6-16)13-22-8-10-23(11-9-22)17-7-12-27(25,26)14-17/h2-6,17H,7-14H2,1H3/p+2/t17-/m1/s1
InChIKeyWIHGEVNKKDLTLZ-QGZVFWFLSA-P
XLogP-0.70
TPSA60.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(3R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxamide
CID 8545889
(3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide
CID 9055732
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propan-1-ol
CID 170887531
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 41167225
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9194179
[(2R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 110909353
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9106334
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-amine
CID 18285140
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 86870595
N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 94193639
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate
CID 46607202

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide (CID 8971494) is (3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide is Cc1nn(-c2ccccc2)c(Cl)c1C[NH+]1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide?
The InChIKey is WIHGEVNKKDLTLZ-QGZVFWFLSA-P. The full InChI is InChI=1S/C19H25ClN4O2S/c1-15-18(19(20)24(21-15)16-5-3-2-4-6-16)13-22-8-10-23(11-9-22)17-7-12-27(25,26)14-17/h2-6,17H,7-14H2,1H3/p+2/t17-/m1/s1.
What are the key properties of (3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide?
(3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide has a molecular weight of 410.97 g/mol, XLogP of -0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 8971494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).