N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide

C19H17F3N4O2S — CID 91888175

IUPACN-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide
SMILESO=C(NC1CCN(c2cc(-c3cccs3)[nH]n2)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H17F3N4O2S/c20-19(21,22)28-14-4-1-3-12(9-14)18(27)23-13-6-7-26(11-13)17-10-15(24-25-17)16-5-2-8-29-16/h1-5,8-10,13H,6-7,11H2,(H,23,27)(H,24,25)
InChIKeyXJHCOHYXISAOCE-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.05
Rot. Bonds5

About N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide

N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 91888175) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide
PubChem CID91888175
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC NameN-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide
SMILESO=C(NC1CCN(c2cc(-c3cccs3)[nH]n2)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H17F3N4O2S/c20-19(21,22)28-14-4-1-3-12(9-14)18(27)23-13-6-7-26(11-13)17-10-15(24-25-17)16-5-2-8-29-16/h1-5,8-10,13H,6-7,11H2,(H,23,27)(H,24,25)
InChIKeyXJHCOHYXISAOCE-UHFFFAOYSA-N
XLogP4.05
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide (CID 91888175) is N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide is O=C(NC1CCN(c2cc(-c3cccs3)[nH]n2)C1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide?
The InChIKey is XJHCOHYXISAOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c20-19(21,22)28-14-4-1-3-12(9-14)18(27)23-13-6-7-26(11-13)17-10-15(24-25-17)16-5-2-8-29-16/h1-5,8-10,13H,6-7,11H2,(H,23,27)(H,24,25).
What are the key properties of N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide?
N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 422.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 91888175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).