N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide

C9H9ClF3N5O2S — CID 126828840

IUPACN-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2nn(CC(F)(F)F)cc2Cl)[nH]1
InChIInChI=1S/C9H9ClF3N5O2S/c1-5-14-2-7(15-5)21(19,20)17-8-6(10)3-18(16-8)4-9(11,12)13/h2-3H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyVOCCVOGLCNLWMA-UHFFFAOYSA-N
MW343.72 g/mol
LogP1.93
Rot. Bonds4

About N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide

N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide (PubChem CID 126828840) has the molecular formula C9H9ClF3N5O2S and a molecular weight of 343.72 g/mol. Its IUPAC name is N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide
PubChem CID126828840
Molecular FormulaC9H9ClF3N5O2S
Molecular Weight343.72 g/mol
Exact Mass343.01
IUPAC NameN-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2nn(CC(F)(F)F)cc2Cl)[nH]1
InChIInChI=1S/C9H9ClF3N5O2S/c1-5-14-2-7(15-5)21(19,20)17-8-6(10)3-18(16-8)4-9(11,12)13/h2-3H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyVOCCVOGLCNLWMA-UHFFFAOYSA-N
XLogP1.93
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.72
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide?
The IUPAC name of N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide (CID 126828840) is N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide is Cc1ncc(S(=O)(=O)Nc2nn(CC(F)(F)F)cc2Cl)[nH]1.
What is the InChIKey of N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide?
The InChIKey is VOCCVOGLCNLWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N5O2S/c1-5-14-2-7(15-5)21(19,20)17-8-6(10)3-18(16-8)4-9(11,12)13/h2-3H,4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide?
N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide has a molecular weight of 343.72 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-methyl-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 126828840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).