N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide

C13H15F3N4O2S — CID 56906398

IUPACN-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)NCC3(O)CCNC3)sc21
InChIInChI=1S/C13H15F3N4O2S/c1-20-11-7(9(19-20)13(14,15)16)4-8(23-11)10(21)18-6-12(22)2-3-17-5-12/h4,17,22H,2-3,5-6H2,1H3,(H,18,21)
InChIKeyKNDKKLZBZYNQAQ-UHFFFAOYSA-N
MW348.35 g/mol
LogP1.11
Rot. Bonds3

About N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide

N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 56906398) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID56906398
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC NameN-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)NCC3(O)CCNC3)sc21
InChIInChI=1S/C13H15F3N4O2S/c1-20-11-7(9(19-20)13(14,15)16)4-8(23-11)10(21)18-6-12(22)2-3-17-5-12/h4,17,22H,2-3,5-6H2,1H3,(H,18,21)
InChIKeyKNDKKLZBZYNQAQ-UHFFFAOYSA-N
XLogP1.11
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 56906398) is N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c2cc(C(=O)NCC3(O)CCNC3)sc21.
What is the InChIKey of N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is KNDKKLZBZYNQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2S/c1-20-11-7(9(19-20)13(14,15)16)4-8(23-11)10(21)18-6-12(22)2-3-17-5-12/h4,17,22H,2-3,5-6H2,1H3,(H,18,21).
What are the key properties of N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 348.35 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 56906398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).