N-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide

C21H22F3N7O3S — CID 135375836

IUPACN-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CCN(Cc3ccc(-c4cccnn4)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H22F3N7O3S/c1-35(33,34)28-17-12-26-31(14-17)20(32)30-9-7-29(8-10-30)13-16-5-4-15(11-18(16)21(22,23)24)19-3-2-6-25-27-19/h2-6,11-12,14,28H,7-10,13H2,1H3
InChIKeyZSAATCIICBEOAX-UHFFFAOYSA-N
MW509.51 g/mol
LogP2.52
Rot. Bonds5

About N-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide

N-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide (PubChem CID 135375836) has the molecular formula C21H22F3N7O3S and a molecular weight of 509.51 g/mol. Its IUPAC name is N-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide
PubChem CID135375836
Molecular FormulaC21H22F3N7O3S
Molecular Weight509.51 g/mol
Exact Mass509.15
IUPAC NameN-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CCN(Cc3ccc(-c4cccnn4)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H22F3N7O3S/c1-35(33,34)28-17-12-26-31(14-17)20(32)30-9-7-29(8-10-30)13-16-5-4-15(11-18(16)21(22,23)24)19-3-2-6-25-27-19/h2-6,11-12,14,28H,7-10,13H2,1H3
InChIKeyZSAATCIICBEOAX-UHFFFAOYSA-N
XLogP2.52
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide (CID 135375836) is N-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide is CS(=O)(=O)Nc1cnn(C(=O)N2CCN(Cc3ccc(-c4cccnn4)cc3C(F)(F)F)CC2)c1.
What is the InChIKey of N-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide?
The InChIKey is ZSAATCIICBEOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O3S/c1-35(33,34)28-17-12-26-31(14-17)20(32)30-9-7-29(8-10-30)13-16-5-4-15(11-18(16)21(22,23)24)19-3-2-6-25-27-19/h2-6,11-12,14,28H,7-10,13H2,1H3.
What are the key properties of N-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide?
N-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide has a molecular weight of 509.51 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[4-pyridazin-3-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide is sourced from PubChem (CID 135375836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).