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

C13H17ClN4O2S — CID 102826260

IUPAC1-[(4-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine
SMILESCCNc1nn(Cc2ccc(Cl)cc2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C13H17ClN4O2S/c1-3-16-13-11(21(2,19)20)12(15)18(17-13)8-9-4-6-10(14)7-5-9/h4-7H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyKFRNGUCOKZBCHC-UHFFFAOYSA-N
MW328.83 g/mol
LogP2.00
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine (PubChem CID 102826260) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine
PubChem CID102826260
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name1-[(4-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine
SMILESCCNc1nn(Cc2ccc(Cl)cc2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C13H17ClN4O2S/c1-3-16-13-11(21(2,19)20)12(15)18(17-13)8-9-4-6-10(14)7-5-9/h4-7H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyKFRNGUCOKZBCHC-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

3-N-methyl-1-[(4-methylphenyl)methyl]-4-methylsulfonylpyrazole-3,5-diamine
CID 102825796
1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine
CID 102825456
2-[(4-chlorophenyl)methyl]-4,5-dimethylpyrazol-3-amine
CID 63279074
methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 102809042
3-N-ethyl-1-(6-methylpyrimidin-4-yl)-4-methylsulfonylpyrazole-3,5-diamine
CID 102826168
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22201978
2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 134087386
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22771837
1-(2-fluorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine
CID 102825547
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22201802
4-N-[(4-chlorophenyl)methyl]-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80765162
2,4,5-trichloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzenesulfonamide
CID 22201809

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine (CID 102826260) is 1-[(4-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine is CCNc1nn(Cc2ccc(Cl)cc2)c(N)c1S(C)(=O)=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine?
The InChIKey is KFRNGUCOKZBCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-3-16-13-11(21(2,19)20)12(15)18(17-13)8-9-4-6-10(14)7-5-9/h4-7H,3,8,15H2,1-2H3,(H,16,17).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine?
1-[(4-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-[(4-chlorophenyl)methyl]-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine is sourced from PubChem (CID 102826260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).