(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate

C16H15F3N2O4S — CID 15452084

IUPAC(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate
SMILESCn1nc(C2CC2)cc1OC(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C16H15F3N2O4S/c1-21-14(8-12(20-21)9-3-4-9)25-15(22)11-6-5-10(16(17,18)19)7-13(11)26(2,23)24/h5-9H,3-4H2,1-2H3
InChIKeyDAPDDHVLJTYSAR-UHFFFAOYSA-N
MW388.37 g/mol
LogP2.94
Rot. Bonds4

About (3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate

(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate (PubChem CID 15452084) has the molecular formula C16H15F3N2O4S and a molecular weight of 388.37 g/mol. Its IUPAC name is (3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate
PubChem CID15452084
Molecular FormulaC16H15F3N2O4S
Molecular Weight388.37 g/mol
Exact Mass388.07
IUPAC Name(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate
SMILESCn1nc(C2CC2)cc1OC(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C16H15F3N2O4S/c1-21-14(8-12(20-21)9-3-4-9)25-15(22)11-6-5-10(16(17,18)19)7-13(11)26(2,23)24/h5-9H,3-4H2,1-2H3
InChIKeyDAPDDHVLJTYSAR-UHFFFAOYSA-N
XLogP2.94
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate?
The IUPAC name of (3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate (CID 15452084) is (3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for (3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate?
The canonical SMILES for (3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate is Cn1nc(C2CC2)cc1OC(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.
What is the InChIKey of (3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate?
The InChIKey is DAPDDHVLJTYSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4S/c1-21-14(8-12(20-21)9-3-4-9)25-15(22)11-6-5-10(16(17,18)19)7-13(11)26(2,23)24/h5-9H,3-4H2,1-2H3.
What are the key properties of (3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate?
(3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate has a molecular weight of 388.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-1-methylpyrazol-5-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 15452084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).