N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine

C19H17ClF3N7S — CID 17024356

IUPACN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C(F)(F)F)nn1CCc1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1
InChIInChI=1S/C19H17ClF3N7S/c1-12-10-15(19(21,22)23)27-30(12)9-7-17-25-26-18(31-17)24-16-6-8-29(28-16)11-13-4-2-3-5-14(13)20/h2-6,8,10H,7,9,11H2,1H3,(H,24,26,28)
InChIKeyXQKOKUJVOKRIRR-UHFFFAOYSA-N
MW467.91 g/mol
LogP4.95
Rot. Bonds7

About N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 17024356) has the molecular formula C19H17ClF3N7S and a molecular weight of 467.91 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID17024356
Molecular FormulaC19H17ClF3N7S
Molecular Weight467.91 g/mol
Exact Mass467.09
IUPAC NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C(F)(F)F)nn1CCc1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1
InChIInChI=1S/C19H17ClF3N7S/c1-12-10-15(19(21,22)23)27-30(12)9-7-17-25-26-18(31-17)24-16-6-8-29(28-16)11-13-4-2-3-5-14(13)20/h2-6,8,10H,7,9,11H2,1H3,(H,24,26,28)
InChIKeyXQKOKUJVOKRIRR-UHFFFAOYSA-N
XLogP4.95
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine (CID 17024356) is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine is Cc1cc(C(F)(F)F)nn1CCc1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is XQKOKUJVOKRIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N7S/c1-12-10-15(19(21,22)23)27-30(12)9-7-17-25-26-18(31-17)24-16-6-8-29(28-16)11-13-4-2-3-5-14(13)20/h2-6,8,10H,7,9,11H2,1H3,(H,24,26,28).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 467.91 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17024356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).