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

C21H14F2N4OS — CID 56571993

IUPACN-[cyano-(2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)NC(C#N)c3ccccc3F)cc12
InChIInChI=1S/C21H14F2N4OS/c1-12-16-10-19(20(28)25-18(11-24)15-4-2-3-5-17(15)23)29-21(16)27(26-12)14-8-6-13(22)7-9-14/h2-10,18H,1H3,(H,25,28)
InChIKeyPDUXYPYNGWIGOV-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.67
Rot. Bonds4

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

N-[cyano-(2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 56571993) has the molecular formula C21H14F2N4OS and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[cyano-(2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[cyano-(2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID56571993
Molecular FormulaC21H14F2N4OS
Molecular Weight408.43 g/mol
Exact Mass408.09
IUPAC NameN-[cyano-(2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)NC(C#N)c3ccccc3F)cc12
InChIInChI=1S/C21H14F2N4OS/c1-12-16-10-19(20(28)25-18(11-24)15-4-2-3-5-17(15)23)29-21(16)27(26-12)14-8-6-13(22)7-9-14/h2-10,18H,1H3,(H,25,28)
InChIKeyPDUXYPYNGWIGOV-UHFFFAOYSA-N
XLogP4.67
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-3-methyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 95053217
N-(3-aminobutyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119494763
N-(3-aminopropyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119404788
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 16575164
1-(4-fluorophenyl)-N-(2-hydroxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78794561
1-(4-fluorophenyl)-3-methyl-N-pyridin-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 18107121
N-(3-fluorophenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 53008862
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55636675
methyl 2-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]acetate
CID 27682291
1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 55433332
N-(4-carbamoylphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8885373
3-methyl-1-phenyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096780

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[cyano-(2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 56571993) is N-[cyano-(2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[cyano-(2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[cyano-(2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NC(C#N)c3ccccc3F)cc12.
What is the InChIKey of N-[cyano-(2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is PDUXYPYNGWIGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4OS/c1-12-16-10-19(20(28)25-18(11-24)15-4-2-3-5-17(15)23)29-21(16)27(26-12)14-8-6-13(22)7-9-14/h2-10,18H,1H3,(H,25,28).
What are the key properties of N-[cyano-(2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
N-[cyano-(2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 408.43 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 56571993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).