N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide

C21H15F6N3OS — CID 40868735

IUPACN-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CSC3)cc1
InChIInChI=1S/C21H15F6N3OS/c1-11-2-4-15(5-3-11)30-18(16-9-32-10-17(16)29-30)28-19(31)12-6-13(20(22,23)24)8-14(7-12)21(25,26)27/h2-8H,9-10H2,1H3,(H,28,31)
InChIKeyQQADTZHNZZYHDM-UHFFFAOYSA-N
MW471.43 g/mol
LogP6.22
Rot. Bonds3

About N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide

N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 40868735) has the molecular formula C21H15F6N3OS and a molecular weight of 471.43 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID40868735
Molecular FormulaC21H15F6N3OS
Molecular Weight471.43 g/mol
Exact Mass471.08
IUPAC NameN-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CSC3)cc1
InChIInChI=1S/C21H15F6N3OS/c1-11-2-4-15(5-3-11)30-18(16-9-32-10-17(16)29-30)28-19(31)12-6-13(20(22,23)24)8-14(7-12)21(25,26)27/h2-8H,9-10H2,1H3,(H,28,31)
InChIKeyQQADTZHNZZYHDM-UHFFFAOYSA-N
XLogP6.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide (CID 40868735) is N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide is Cc1ccc(-n2nc3c(c2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CSC3)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is QQADTZHNZZYHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3OS/c1-11-2-4-15(5-3-11)30-18(16-9-32-10-17(16)29-30)28-19(31)12-6-13(20(22,23)24)8-14(7-12)21(25,26)27/h2-8H,9-10H2,1H3,(H,28,31).
What are the key properties of N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 471.43 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 40868735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).