N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

C16H11Cl2F2N7S — CID 19585378

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)n1nccc1-c1nnc(Nc2ccn(Cc3c(Cl)cccc3Cl)n2)s1
InChIInChI=1S/C16H11Cl2F2N7S/c17-10-2-1-3-11(18)9(10)8-26-7-5-13(25-26)22-16-24-23-14(28-16)12-4-6-21-27(12)15(19)20/h1-7,15H,8H2,(H,22,24,25)
InChIKeyVJOCGPWCPCGIDI-UHFFFAOYSA-N
MW442.28 g/mol
LogP5.09
Rot. Bonds6

About N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 19585378) has the molecular formula C16H11Cl2F2N7S and a molecular weight of 442.28 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
PubChem CID19585378
Molecular FormulaC16H11Cl2F2N7S
Molecular Weight442.28 g/mol
Exact Mass441.01
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)n1nccc1-c1nnc(Nc2ccn(Cc3c(Cl)cccc3Cl)n2)s1
InChIInChI=1S/C16H11Cl2F2N7S/c17-10-2-1-3-11(18)9(10)8-26-7-5-13(25-26)22-16-24-23-14(28-16)12-4-6-21-27(12)15(19)20/h1-7,15H,8H2,(H,22,24,25)
InChIKeyVJOCGPWCPCGIDI-UHFFFAOYSA-N
XLogP5.09
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.28
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine (CID 19585378) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine is FC(F)n1nccc1-c1nnc(Nc2ccn(Cc3c(Cl)cccc3Cl)n2)s1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is VJOCGPWCPCGIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F2N7S/c17-10-2-1-3-11(18)9(10)8-26-7-5-13(25-26)22-16-24-23-14(28-16)12-4-6-21-27(12)15(19)20/h1-7,15H,8H2,(H,22,24,25).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 442.28 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(difluoromethyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 19585378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).