N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C24H21FN4O2S — CID 55377904

IUPACN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1
InChIInChI=1S/C24H21FN4O2S/c1-3-31-20-11-9-18(10-12-20)28(14-4-13-26)23(30)22-15-21-16(2)27-29(24(21)32-22)19-7-5-17(25)6-8-19/h5-12,15H,3-4,14H2,1-2H3
InChIKeyJAZOZHYNZQOVIL-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.49
Rot. Bonds7

About N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 55377904) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID55377904
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1
InChIInChI=1S/C24H21FN4O2S/c1-3-31-20-11-9-18(10-12-20)28(14-4-13-26)23(30)22-15-21-16(2)27-29(24(21)32-22)19-7-5-17(25)6-8-19/h5-12,15H,3-4,14H2,1-2H3
InChIKeyJAZOZHYNZQOVIL-UHFFFAOYSA-N
XLogP5.49
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-N-[2-(4-methoxyphenoxy)ethyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 55369409
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 56572748
4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide
CID 55488066
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-(N-ethyl-4-fluoroanilino)acetamide
CID 55446331
(4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 53034790
N-benzyl-1-(4-fluorophenyl)-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 27665838
methyl 2-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]acetate
CID 27682291
1-(4-fluorophenyl)-3-methyl-N-propyl-N-pyrrolidin-3-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 119529790
N-(3-ethoxypropyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24502697
1-(4-fluorophenyl)-3-methyl-N-propyl-N-pyrrolidin-3-ylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119529789
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methoxy]benzamide
CID 56572846
1-(4-fluorophenyl)-N-(2-hydroxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78794561

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 55377904) is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is CCOc1ccc(N(CCC#N)C(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is JAZOZHYNZQOVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c1-3-31-20-11-9-18(10-12-20)28(14-4-13-26)23(30)22-15-21-16(2)27-29(24(21)32-22)19-7-5-17(25)6-8-19/h5-12,15H,3-4,14H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 55377904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).