4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine

C16H12ClF3N4O2S — CID 101486022

IUPAC4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine
SMILESNc1[nH]nc(Nc2cccc(C(F)(F)F)c2)c1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClF3N4O2S/c17-10-4-6-12(7-5-10)27(25,26)13-14(21)23-24-15(13)22-11-3-1-2-9(8-11)16(18,19)20/h1-8H,(H4,21,22,23,24)
InChIKeyYLHMPNMCQCFDKV-UHFFFAOYSA-N
MW416.81 g/mol
LogP4.24
Rot. Bonds4

About 4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine

4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine (PubChem CID 101486022) has the molecular formula C16H12ClF3N4O2S and a molecular weight of 416.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine
PubChem CID101486022
Molecular FormulaC16H12ClF3N4O2S
Molecular Weight416.81 g/mol
Exact Mass416.03
IUPAC Name4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine
SMILESNc1[nH]nc(Nc2cccc(C(F)(F)F)c2)c1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClF3N4O2S/c17-10-4-6-12(7-5-10)27(25,26)13-14(21)23-24-15(13)22-11-3-1-2-9(8-11)16(18,19)20/h1-8H,(H4,21,22,23,24)
InChIKeyYLHMPNMCQCFDKV-UHFFFAOYSA-N
XLogP4.24
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine (CID 101486022) is 4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine is Nc1[nH]nc(Nc2cccc(C(F)(F)F)c2)c1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine?
The InChIKey is YLHMPNMCQCFDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O2S/c17-10-4-6-12(7-5-10)27(25,26)13-14(21)23-24-15(13)22-11-3-1-2-9(8-11)16(18,19)20/h1-8H,(H4,21,22,23,24).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine?
4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine has a molecular weight of 416.81 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 101486022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).