1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine

C13H17ClN4O2S — CID 102826264

IUPAC1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine
SMILESCCNc1nn(Cc2cccc(Cl)c2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C13H17ClN4O2S/c1-3-16-13-11(21(2,19)20)12(15)18(17-13)8-9-5-4-6-10(14)7-9/h4-7H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyDYAVBNRNWSUKAO-UHFFFAOYSA-N
MW328.83 g/mol
LogP2.00
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine

1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine (PubChem CID 102826264) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine
PubChem CID102826264
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine
SMILESCCNc1nn(Cc2cccc(Cl)c2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C13H17ClN4O2S/c1-3-16-13-11(21(2,19)20)12(15)18(17-13)8-9-5-4-6-10(14)7-9/h4-7H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyDYAVBNRNWSUKAO-UHFFFAOYSA-N
XLogP2.00
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine
CID 102826260
3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine
CID 102825796
5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 102796523
5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile
CID 55172412
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
CID 19337089
6-amino-2-[(3-chlorophenyl)methyl]pyridazin-3-one
CID 116788203
2-[(3-chlorophenyl)methyl]-N-ethyl-5,6-dimethylpyrimidin-4-amine
CID 62192554
1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine
CID 102825456
5-chloro-1-[(3-chlorophenyl)methyl]-3-propylpyrazole-4-carbaldehyde
CID 63278953
5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole
CID 66014301
3-N-ethyl-1-(6-methylpyrimidin-4-yl)-4-methylsulfonylpyrazole-3,5-diamine
CID 102826168
2-[(3-chlorophenyl)methyl]-5-ethoxy-1,2,4-triazol-3-amine
CID 79872536

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine (CID 102826264) is 1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine is CCNc1nn(Cc2cccc(Cl)c2)c(N)c1S(C)(=O)=O.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine?
The InChIKey is DYAVBNRNWSUKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-3-16-13-11(21(2,19)20)12(15)18(17-13)8-9-5-4-6-10(14)7-9/h4-7H,3,8,15H2,1-2H3,(H,16,17).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine?
1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine has a molecular weight of 328.83 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine is sourced from PubChem (CID 102826264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).