N-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide

C23H20F3N7OS — CID 29097560

IUPACN-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCCn1cc(-c2ccn(-c3ccc(NC(=O)c4cc5c(C(F)(F)F)nn(C)c5s4)cc3)n2)c(C)n1
InChIInChI=1S/C23H20F3N7OS/c1-4-32-12-17(13(2)28-32)18-9-10-33(29-18)15-7-5-14(6-8-15)27-21(34)19-11-16-20(23(24,25)26)30-31(3)22(16)35-19/h5-12H,4H2,1-3H3,(H,27,34)
InChIKeyIZDGRWJGYBWEMB-UHFFFAOYSA-N
MW499.52 g/mol
LogP5.28
Rot. Bonds5

About N-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide

N-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 29097560) has the molecular formula C23H20F3N7OS and a molecular weight of 499.52 g/mol. Its IUPAC name is N-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID29097560
Molecular FormulaC23H20F3N7OS
Molecular Weight499.52 g/mol
Exact Mass499.14
IUPAC NameN-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCCn1cc(-c2ccn(-c3ccc(NC(=O)c4cc5c(C(F)(F)F)nn(C)c5s4)cc3)n2)c(C)n1
InChIInChI=1S/C23H20F3N7OS/c1-4-32-12-17(13(2)28-32)18-9-10-33(29-18)15-7-5-14(6-8-15)27-21(34)19-11-16-20(23(24,25)26)30-31(3)22(16)35-19/h5-12H,4H2,1-3H3,(H,27,34)
InChIKeyIZDGRWJGYBWEMB-UHFFFAOYSA-N
XLogP5.28
TPSA82.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 29097560) is N-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is CCn1cc(-c2ccn(-c3ccc(NC(=O)c4cc5c(C(F)(F)F)nn(C)c5s4)cc3)n2)c(C)n1.
What is the InChIKey of N-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is IZDGRWJGYBWEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7OS/c1-4-32-12-17(13(2)28-32)18-9-10-33(29-18)15-7-5-14(6-8-15)27-21(34)19-11-16-20(23(24,25)26)30-31(3)22(16)35-19/h5-12H,4H2,1-3H3,(H,27,34).
What are the key properties of N-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
N-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]phenyl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 29097560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).