N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide

C19H17F6N3O3S — CID 21008537

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H17F6N3O3S/c20-18(21,22)11-5-12(19(23,24)25)7-13(6-11)26-17(29)15-8-16(10-1-2-10)28(27-15)14-3-4-32(30,31)9-14/h5-8,10,14H,1-4,9H2,(H,26,29)
InChIKeyWHMIFKVFHQCEEW-UHFFFAOYSA-N
MW481.42 g/mol
LogP4.41
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide (PubChem CID 21008537) has the molecular formula C19H17F6N3O3S and a molecular weight of 481.42 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
PubChem CID21008537
Molecular FormulaC19H17F6N3O3S
Molecular Weight481.42 g/mol
Exact Mass481.09
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H17F6N3O3S/c20-18(21,22)11-5-12(19(23,24)25)7-13(6-11)26-17(29)15-8-16(10-1-2-10)28(27-15)14-3-4-32(30,31)9-14/h5-8,10,14H,1-4,9H2,(H,26,29)
InChIKeyWHMIFKVFHQCEEW-UHFFFAOYSA-N
XLogP4.41
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide (CID 21008537) is N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The InChIKey is WHMIFKVFHQCEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3O3S/c20-18(21,22)11-5-12(19(23,24)25)7-13(6-11)26-17(29)15-8-16(10-1-2-10)28(27-15)14-3-4-32(30,31)9-14/h5-8,10,14H,1-4,9H2,(H,26,29).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide has a molecular weight of 481.42 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 21008537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).