N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide

C14H18F3N3O2S2 — CID 122161711

IUPACN-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCc1nn(CCNS(=O)(=O)CCC(F)(F)F)c(C)c1-c1ccsc1
InChIInChI=1S/C14H18F3N3O2S2/c1-10-13(12-3-7-23-9-12)11(2)20(19-10)6-5-18-24(21,22)8-4-14(15,16)17/h3,7,9,18H,4-6,8H2,1-2H3
InChIKeyAARQNSKEBKNPOI-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.10
Rot. Bonds7

About N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 122161711) has the molecular formula C14H18F3N3O2S2 and a molecular weight of 381.45 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID122161711
Molecular FormulaC14H18F3N3O2S2
Molecular Weight381.45 g/mol
Exact Mass381.08
IUPAC NameN-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCc1nn(CCNS(=O)(=O)CCC(F)(F)F)c(C)c1-c1ccsc1
InChIInChI=1S/C14H18F3N3O2S2/c1-10-13(12-3-7-23-9-12)11(2)20(19-10)6-5-18-24(21,22)8-4-14(15,16)17/h3,7,9,18H,4-6,8H2,1-2H3
InChIKeyAARQNSKEBKNPOI-UHFFFAOYSA-N
XLogP3.10
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 122161711) is N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide is Cc1nn(CCNS(=O)(=O)CCC(F)(F)F)c(C)c1-c1ccsc1.
What is the InChIKey of N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is AARQNSKEBKNPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S2/c1-10-13(12-3-7-23-9-12)11(2)20(19-10)6-5-18-24(21,22)8-4-14(15,16)17/h3,7,9,18H,4-6,8H2,1-2H3.
What are the key properties of N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 381.45 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 122161711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).