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

C21H20F3N5OS — CID 29092199

IUPACN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c(C)n1
InChIInChI=1S/C21H20F3N5OS/c1-4-28-12-14(13(2)25-28)11-27(3)19(30)17-10-16-18(21(22,23)24)26-29(20(16)31-17)15-8-6-5-7-9-15/h5-10,12H,4,11H2,1-3H3
InChIKeyJVWHOZMLVNUUQN-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.90
Rot. Bonds5

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

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 29092199) has the molecular formula C21H20F3N5OS and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID29092199
Molecular FormulaC21H20F3N5OS
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c(C)n1
InChIInChI=1S/C21H20F3N5OS/c1-4-28-12-14(13(2)25-28)11-27(3)19(30)17-10-16-18(21(22,23)24)26-29(20(16)31-17)15-8-6-5-7-9-15/h5-10,12H,4,11H2,1-3H3
InChIKeyJVWHOZMLVNUUQN-UHFFFAOYSA-N
XLogP4.90
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 29092199) is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is CCn1cc(CN(C)C(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c(C)n1.
What is the InChIKey of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is JVWHOZMLVNUUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5OS/c1-4-28-12-14(13(2)25-28)11-27(3)19(30)17-10-16-18(21(22,23)24)26-29(20(16)31-17)15-8-6-5-7-9-15/h5-10,12H,4,11H2,1-3H3.
What are the key properties of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 29092199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).