N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine

C15H17Cl2N3O2S — CID 97004040

IUPACN-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
SMILESCc1cc(NCc2c(Cl)cccc2Cl)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H17Cl2N3O2S/c1-10-7-15(18-8-12-13(16)3-2-4-14(12)17)20(19-10)11-5-6-23(21,22)9-11/h2-4,7,11,18H,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyGURMYYCDBNCUJN-NSHDSACASA-N
MW374.29 g/mol
LogP3.47
Rot. Bonds4

About N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine

N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine (PubChem CID 97004040) has the molecular formula C15H17Cl2N3O2S and a molecular weight of 374.29 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
PubChem CID97004040
Molecular FormulaC15H17Cl2N3O2S
Molecular Weight374.29 g/mol
Exact Mass373.04
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
SMILESCc1cc(NCc2c(Cl)cccc2Cl)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H17Cl2N3O2S/c1-10-7-15(18-8-12-13(16)3-2-4-14(12)17)20(19-10)11-5-6-23(21,22)9-11/h2-4,7,11,18H,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyGURMYYCDBNCUJN-NSHDSACASA-N
XLogP3.47
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine
CID 71879848
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine
CID 71879769
2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine
CID 71879768
2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
CID 39974928
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide
CID 42175110
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 45283901
2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide
CID 51194438
4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55377353
2-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55560320
2-(3-chloro-4-fluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 138999548

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine (CID 97004040) is N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine is Cc1cc(NCc2c(Cl)cccc2Cl)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine?
The InChIKey is GURMYYCDBNCUJN-NSHDSACASA-N. The full InChI is InChI=1S/C15H17Cl2N3O2S/c1-10-7-15(18-8-12-13(16)3-2-4-14(12)17)20(19-10)11-5-6-23(21,22)9-11/h2-4,7,11,18H,5-6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine?
N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine has a molecular weight of 374.29 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine is sourced from PubChem (CID 97004040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).