N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine

C15H18ClN3O2S — CID 71879848

IUPACN-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine
SMILESCc1cc(NCc2ccc(Cl)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H18ClN3O2S/c1-11-8-15(17-9-12-2-4-13(16)5-3-12)19(18-11)14-6-7-22(20,21)10-14/h2-5,8,14,17H,6-7,9-10H2,1H3
InChIKeyHVMISESRGQIFOA-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.82
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine

N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine (PubChem CID 71879848) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine
PubChem CID71879848
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine
SMILESCc1cc(NCc2ccc(Cl)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H18ClN3O2S/c1-11-8-15(17-9-12-2-4-13(16)5-3-12)19(18-11)14-6-7-22(20,21)10-14/h2-5,8,14,17H,6-7,9-10H2,1H3
InChIKeyHVMISESRGQIFOA-UHFFFAOYSA-N
XLogP2.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 97004040
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-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 45283901
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide
CID 42175110
2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine
CID 71879768
2-(3-chloro-4-fluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 138999548
1-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]urea
CID 97185760
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
CID 39974928
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 50753701
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662587
2-(3,4-difluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 86831869

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine (CID 71879848) is N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine is Cc1cc(NCc2ccc(Cl)cc2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine?
The InChIKey is HVMISESRGQIFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-11-8-15(17-9-12-2-4-13(16)5-3-12)19(18-11)14-6-7-22(20,21)10-14/h2-5,8,14,17H,6-7,9-10H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine?
N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine has a molecular weight of 339.85 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine is sourced from PubChem (CID 71879848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).