N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide

C20H16F3N3OS — CID 4129195

IUPACN-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)c1cccc(C(F)(F)F)c1)CSC2
InChIInChI=1S/C20H16F3N3OS/c1-12-5-2-3-8-17(12)26-18(15-10-28-11-16(15)25-26)24-19(27)13-6-4-7-14(9-13)20(21,22)23/h2-9H,10-11H2,1H3,(H,24,27)
InChIKeyBQIBZDPSJBMITM-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.20
Rot. Bonds3

About N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide

N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 4129195) has the molecular formula C20H16F3N3OS and a molecular weight of 403.43 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID4129195
Molecular FormulaC20H16F3N3OS
Molecular Weight403.43 g/mol
Exact Mass403.10
IUPAC NameN-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)c1cccc(C(F)(F)F)c1)CSC2
InChIInChI=1S/C20H16F3N3OS/c1-12-5-2-3-8-17(12)26-18(15-10-28-11-16(15)25-26)24-19(27)13-6-4-7-14(9-13)20(21,22)23/h2-9H,10-11H2,1H3,(H,24,27)
InChIKeyBQIBZDPSJBMITM-UHFFFAOYSA-N
XLogP5.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 40868633
3,5-dichloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 121030584
2-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4577716
N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 40868735
2-chloro-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4176599
2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 3297965
N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 3245336
4-(diethylsulfamoyl)-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3566228
4-fluoro-N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5110665
N'-[(2R)-1-hydroxybutan-2-yl]-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7685238
3-chloro-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3511290
N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide
CID 18584362

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide (CID 4129195) is N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide is Cc1ccccc1-n1nc2c(c1NC(=O)c1cccc(C(F)(F)F)c1)CSC2.
What is the InChIKey of N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is BQIBZDPSJBMITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3OS/c1-12-5-2-3-8-17(12)26-18(15-10-28-11-16(15)25-26)24-19(27)13-6-4-7-14(9-13)20(21,22)23/h2-9H,10-11H2,1H3,(H,24,27).
What are the key properties of N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 403.43 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4129195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).