N-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide

C14H14F3N5O3S — CID 171675647

IUPACN-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide
SMILESCC(O)(C(=O)N1Cc2[nH]nc(C(=O)NCc3nccs3)c2C1)C(F)(F)F
InChIInChI=1S/C14H14F3N5O3S/c1-13(25,14(15,16)17)12(24)22-5-7-8(6-22)20-21-10(7)11(23)19-4-9-18-2-3-26-9/h2-3,25H,4-6H2,1H3,(H,19,23)(H,20,21)
InChIKeyYKSRZTUQVHWQFN-UHFFFAOYSA-N
MW389.36 g/mol
LogP0.95
Rot. Bonds4

About N-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide

N-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide (PubChem CID 171675647) has the molecular formula C14H14F3N5O3S and a molecular weight of 389.36 g/mol. Its IUPAC name is N-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide
PubChem CID171675647
Molecular FormulaC14H14F3N5O3S
Molecular Weight389.36 g/mol
Exact Mass389.08
IUPAC NameN-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide
SMILESCC(O)(C(=O)N1Cc2[nH]nc(C(=O)NCc3nccs3)c2C1)C(F)(F)F
InChIInChI=1S/C14H14F3N5O3S/c1-13(25,14(15,16)17)12(24)22-5-7-8(6-22)20-21-10(7)11(23)19-4-9-18-2-3-26-9/h2-3,25H,4-6H2,1H3,(H,19,23)(H,20,21)
InChIKeyYKSRZTUQVHWQFN-UHFFFAOYSA-N
XLogP0.95
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide with MolForge

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Related Compounds

Pyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
CID 97381235
Pyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 118744060
4,5-dimethyl-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 137980601
[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]methanone
CID 154784039
N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide
CID 119069932
(4-methylpiperazin-1-yl)-[5-(1,3-thiazol-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
CID 134078704

Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide (CID 171675647) is N-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide is CC(O)(C(=O)N1Cc2[nH]nc(C(=O)NCc3nccs3)c2C1)C(F)(F)F.
What is the InChIKey of N-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide?
The InChIKey is YKSRZTUQVHWQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O3S/c1-13(25,14(15,16)17)12(24)22-5-7-8(6-22)20-21-10(7)11(23)19-4-9-18-2-3-26-9/h2-3,25H,4-6H2,1H3,(H,19,23)(H,20,21).
What are the key properties of N-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide?
N-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide has a molecular weight of 389.36 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-ylmethyl)-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 171675647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).