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

C19H19ClFN7S — CID 46945349

IUPACN-[1-[(3-chloro-2-fluorophenyl)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(Cc4cccc(Cl)c4F)n3)s2)n1
InChIInChI=1S/C19H19ClFN7S/c1-11-9-12(2)28(25-11)13(3)18-23-24-19(29-18)22-16-7-8-27(26-16)10-14-5-4-6-15(20)17(14)21/h4-9,13H,10H2,1-3H3,(H,22,24,26)
InChIKeyRCOOGIXTDZFFTR-UHFFFAOYSA-N
MW431.93 g/mol
LogP4.74
Rot. Bonds6

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

N-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46945349) has the molecular formula C19H19ClFN7S and a molecular weight of 431.93 g/mol. Its IUPAC name is N-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID46945349
Molecular FormulaC19H19ClFN7S
Molecular Weight431.93 g/mol
Exact Mass431.11
IUPAC NameN-[1-[(3-chloro-2-fluorophenyl)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(Cc4cccc(Cl)c4F)n3)s2)n1
InChIInChI=1S/C19H19ClFN7S/c1-11-9-12(2)28(25-11)13(3)18-23-24-19(29-18)22-16-7-8-27(26-16)10-14-5-4-6-15(20)17(14)21/h4-9,13H,10H2,1-3H3,(H,22,24,26)
InChIKeyRCOOGIXTDZFFTR-UHFFFAOYSA-N
XLogP4.74
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 46946756
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19585354
N-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 46945542
N-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 162558110
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19585438
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine
CID 17023869
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 46945954
N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 91379925
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 17024519
N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 46945165
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 19585392

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 46945349) is N-[1-[(3-chloro-2-fluorophenyl)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-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(3-chloro-2-fluorophenyl)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(Cc4cccc(Cl)c4F)n3)s2)n1.
What is the InChIKey of N-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is RCOOGIXTDZFFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN7S/c1-11-9-12(2)28(25-11)13(3)18-23-24-19(29-18)22-16-7-8-27(26-16)10-14-5-4-6-15(20)17(14)21/h4-9,13H,10H2,1-3H3,(H,22,24,26).
What are the key properties of N-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 431.93 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46945349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).