N-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

C20H21ClFN7S — CID 46945756

IUPACN-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4c(F)ccc(C)c4Cl)n3)s2)n1
InChIInChI=1S/C20H21ClFN7S/c1-11-5-6-16(22)15(18(11)21)10-28-8-7-17(27-28)23-20-25-24-19(30-20)14(4)29-13(3)9-12(2)26-29/h5-9,14H,10H2,1-4H3,(H,23,25,27)
InChIKeyVWGUCPIJZCHPSC-UHFFFAOYSA-N
MW445.96 g/mol
LogP5.05
Rot. Bonds6

About N-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

N-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46945756) has the molecular formula C20H21ClFN7S and a molecular weight of 445.96 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID46945756
Molecular FormulaC20H21ClFN7S
Molecular Weight445.96 g/mol
Exact Mass445.13
IUPAC NameN-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4c(F)ccc(C)c4Cl)n3)s2)n1
InChIInChI=1S/C20H21ClFN7S/c1-11-5-6-16(22)15(18(11)21)10-28-8-7-17(27-28)23-20-25-24-19(30-20)14(4)29-13(3)9-12(2)26-29/h5-9,14H,10H2,1-4H3,(H,23,25,27)
InChIKeyVWGUCPIJZCHPSC-UHFFFAOYSA-N
XLogP5.05
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.96
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 46945756) is N-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is Cc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4c(F)ccc(C)c4Cl)n3)s2)n1.
What is the InChIKey of N-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is VWGUCPIJZCHPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN7S/c1-11-5-6-16(22)15(18(11)21)10-28-8-7-17(27-28)23-20-25-24-19(30-20)14(4)29-13(3)9-12(2)26-29/h5-9,14H,10H2,1-4H3,(H,23,25,27).
What are the key properties of N-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 445.96 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46945756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).