N-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide

C20H17ClF3N5OS — CID 44823976

IUPACN-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCC(CNC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1)Cn1cc(Cl)cn1
InChIInChI=1S/C20H17ClF3N5OS/c1-12(10-28-11-13(21)9-26-28)8-25-18(30)16-7-15-17(20(22,23)24)27-29(19(15)31-16)14-5-3-2-4-6-14/h2-7,9,11-12H,8,10H2,1H3,(H,25,30)
InChIKeyFQOOFWUDBSPGRM-UHFFFAOYSA-N
MW467.90 g/mol
LogP5.02
Rot. Bonds6

About N-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide

N-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 44823976) has the molecular formula C20H17ClF3N5OS and a molecular weight of 467.90 g/mol. Its IUPAC name is N-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID44823976
Molecular FormulaC20H17ClF3N5OS
Molecular Weight467.90 g/mol
Exact Mass467.08
IUPAC NameN-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCC(CNC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1)Cn1cc(Cl)cn1
InChIInChI=1S/C20H17ClF3N5OS/c1-12(10-28-11-13(21)9-26-28)8-25-18(30)16-7-15-17(20(22,23)24)27-29(19(15)31-16)14-5-3-2-4-6-14/h2-7,9,11-12H,8,10H2,1H3,(H,25,30)
InChIKeyFQOOFWUDBSPGRM-UHFFFAOYSA-N
XLogP5.02
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.90
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 44823976) is N-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is CC(CNC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1)Cn1cc(Cl)cn1.
What is the InChIKey of N-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is FQOOFWUDBSPGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5OS/c1-12(10-28-11-13(21)9-26-28)8-25-18(30)16-7-15-17(20(22,23)24)27-29(19(15)31-16)14-5-3-2-4-6-14/h2-7,9,11-12H,8,10H2,1H3,(H,25,30).
What are the key properties of N-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
N-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 467.90 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 44823976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).