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

C21H20F3N5OS — CID 44824032

IUPACN-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCCn1cc(C(C)NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c(C)n1
InChIInChI=1S/C21H20F3N5OS/c1-4-28-11-16(13(3)26-28)12(2)25-19(30)17-10-15-18(21(22,23)24)27-29(20(15)31-17)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3,(H,25,30)
InChIKeyHCQZVIWWOMNWRR-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.12
Rot. Bonds5

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

N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 44824032) has the molecular formula C21H20F3N5OS and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID44824032
Molecular FormulaC21H20F3N5OS
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC NameN-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCCn1cc(C(C)NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c(C)n1
InChIInChI=1S/C21H20F3N5OS/c1-4-28-11-16(13(3)26-28)12(2)25-19(30)17-10-15-18(21(22,23)24)27-29(20(15)31-17)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3,(H,25,30)
InChIKeyHCQZVIWWOMNWRR-UHFFFAOYSA-N
XLogP5.12
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29092207
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 44823985
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29092199
3-methyl-1-phenyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096780
3-methyl-1-phenyl-N-[(1S)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096781
N-[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 29096960
N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29092214
N-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 44823976
1-phenyl-N-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29096590
1-(4-fluorophenyl)-3-methyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 95053217
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477541
methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate
CID 2520796

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 44824032) is N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is CCn1cc(C(C)NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c(C)n1.
What is the InChIKey of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is HCQZVIWWOMNWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5OS/c1-4-28-11-16(13(3)26-28)12(2)25-19(30)17-10-15-18(21(22,23)24)27-29(20(15)31-17)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3,(H,25,30).
What are the key properties of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 44824032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).