N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide

C16H22F3N5O2S — CID 19581976

IUPACN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide
SMILESCCn1ncc(S(=O)(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)c1C
InChIInChI=1S/C16H22F3N5O2S/c1-3-23-11(2)14(10-20-23)27(25,26)21-7-4-8-24-13(12-5-6-12)9-15(22-24)16(17,18)19/h9-10,12,21H,3-8H2,1-2H3
InChIKeySZMIVFKNLYWIKD-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.67
Rot. Bonds8

About N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide (PubChem CID 19581976) has the molecular formula C16H22F3N5O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide
PubChem CID19581976
Molecular FormulaC16H22F3N5O2S
Molecular Weight405.45 g/mol
Exact Mass405.14
IUPAC NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide
SMILESCCn1ncc(S(=O)(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)c1C
InChIInChI=1S/C16H22F3N5O2S/c1-3-23-11(2)14(10-20-23)27(25,26)21-7-4-8-24-13(12-5-6-12)9-15(22-24)16(17,18)19/h9-10,12,21H,3-8H2,1-2H3
InChIKeySZMIVFKNLYWIKD-UHFFFAOYSA-N
XLogP2.67
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide (CID 19581976) is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide is CCn1ncc(S(=O)(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)c1C.
What is the InChIKey of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide?
The InChIKey is SZMIVFKNLYWIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O2S/c1-3-23-11(2)14(10-20-23)27(25,26)21-7-4-8-24-13(12-5-6-12)9-15(22-24)16(17,18)19/h9-10,12,21H,3-8H2,1-2H3.
What are the key properties of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide?
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide has a molecular weight of 405.45 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 19581976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).